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| Other Sizes |
| Targets |
As a biochemical reagent, sodium trifluoromethanesulfonate does not have specific biological receptors or enzymes as its primary targets. Its biological relevance stems from its chemical properties, particularly its strong electron-withdrawing triflate group, which makes it useful in various chemical transformations relevant to biomedical research. The compound interacts with biomolecules primarily through its role as a reagent in synthetic chemistry rather than through specific target engagement. In chromatographic applications, it acts as a chaotropic agent that can influence the retention and separation of biomolecules. Its utility in preparing fluorinating agents indirectly supports research into fluorinated pharmaceuticals and bioactive compounds.
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| ln Vitro |
N-fluoro-2-methylpyridinium triflate is created as a reagent by reacting sodium triflate with dinitrogen difluoride. Moreover, reversed-phase liquid chromatography (RP-LC) uses it as a chaotropic mobile phase additive.
In vitro, sodium trifluoromethanesulfonate functions as a biochemical reagent rather than a direct pharmacological agent. It is used in the preparation of N-fluoro-2-methylpyridinium triflate, which serves as an electrophilic fluorination reagent for introducing fluorine atoms into organic molecules. The compound also acts as a chaotropic mobile phase additive in reversed-phase liquid chromatography, improving the separation of polar and ionic compounds. Its strong ion-pairing capabilities and ability to modulate mobile phase properties make it valuable for analytical and preparative chromatography applications in biochemical research. |
| ln Vivo |
In vivo studies of sodium trifluoromethanesulfonate as a standalone compound are not well-documented, as it is primarily used as a chemical reagent and not as a therapeutic agent. The compound is classified for research use only and is not intended for human or veterinary applications. Any in vivo effects would likely be related to its metabolism to triflate or fluoride ions, though specific data on pharmacokinetics and biodistribution in animal models is not readily available in the public literature. The compound's primary value lies in its use as a synthetic intermediate for preparing compounds that may subsequently be evaluated in vivo.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for sodium trifluoromethanesulfonate are not typically performed, as it is a reagent rather than a pharmacological agent. When used in biochemical research, the compound is often employed as a mobile phase additive in chromatographic assays. A typical application involves preparing a mobile phase containing sodium trifluoromethanesulfonate at concentrations ranging from 10-100 mM in aqueous-organic solvent mixtures for reversed-phase liquid chromatography separation of peptides, proteins, or small molecules. The chaotropic properties of the triflate ion enhance the separation efficiency by disrupting solute-solvent interactions. No specific receptor binding or enzyme inhibition assays are standard for this compound.
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| Cell Assay |
Cellular assays for sodium trifluoromethanesulfonate are not commonly performed, as the compound is used as a chemical reagent rather than a direct cell-modulating agent. In research contexts where the compound is utilized, it is typically added to cell culture media or buffers as part of experimental protocols for studying fluorination reactions or chromatographic separations. The compound's cytotoxicity is not well-characterized, though as a sulfonate salt, it is generally considered to have low cellular toxicity at typical working concentrations. Cell-based assays involving this compound would likely focus on its effects as a reagent rather than its direct biological activity.
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| Animal Protocol |
In vivo animal studies for sodium trifluoromethanesulfonate are not standard, as the compound is not a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies involving this compound would typically be toxicological evaluations or studies examining the in vivo fate of the triflate ion, though such data is not readily available in the public domain. The compound's primary applications remain in the areas of organic synthesis, analytical chemistry, and drug discovery as a reagent, with in vivo studies being conducted on the final pharmaceutical products synthesized using this reagent rather than on the reagent itself.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for sodium trifluoromethanesulfonate is limited, as it is a research reagent rather than a pharmaceutical agent. The compound has a molecular weight of 172.06 g/mol and appears as a solid at room temperature. It is typically stored at 4°C in sealed containers away from moisture, and in solvent at -80°C for up to 6 months or -20°C for up to 1 month. The compound is soluble in water and polar organic solvents due to its ionic nature. As a sulfonate salt, it is expected to have low lipophilicity and limited passive membrane permeability, suggesting that systemic absorption would be minimal if administered orally.
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| Toxicity/Toxicokinetics |
Toxicological data for sodium trifluoromethanesulfonate is limited, as it is primarily used as a research reagent. The compound is classified for research use only and not intended for human or veterinary applications. As a sulfonate salt, it is generally considered to have low acute toxicity, though the triflate anion may exhibit some irritant properties. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored away from moisture and incompatible materials such as strong oxidizing agents. No specific LD₅₀ or chronic toxicity data is readily available in the public literature for this compound.
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| Additional Infomation |
Sodium trifluoromethanesulfonate (CAS 2926-30-9) is a biochemical reagent with the molecular formula CF₃NaO₃S. It is commonly known as sodium triflate and serves as a sulfonylation reagent for organic synthesis and drug discovery. The compound is used in the preparation of N-fluoro-2-methylpyridinium triflate and as a chaotropic mobile phase additive in RP-LC. It is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. The compound is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and analytical chemistry.
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| Molecular Formula |
CF3NAO3S
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|---|---|
| Molecular Weight |
172.0589
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| Exact Mass |
171.941
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| CAS # |
2926-30-9
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| PubChem CID |
23676748
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| Appearance |
White to off-white solid powder
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| Boiling Point |
162ºC at 760 mmHg
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| Melting Point |
253-255 °C(lit.)
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| Vapour Pressure |
1.14mmHg at 25°C
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| LogP |
1.132
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
9
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| Complexity |
163
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(F)(F)(F)S(=O)(=O)[O-].[Na+]
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| InChi Key |
XGPOMXSYOKFBHS-UHFFFAOYSA-M
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| InChi Code |
InChI=1S/CHF3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
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| Chemical Name |
sodium;trifluoromethanesulfonate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (581.19 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.8119 mL | 29.0596 mL | 58.1193 mL | |
| 5 mM | 1.1624 mL | 5.8119 mL | 11.6239 mL | |
| 10 mM | 0.5812 mL | 2.9060 mL | 5.8119 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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