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| Other Sizes |
| Targets |
SulfoxFluor does not have a defined pharmacological target. It is a fluorinating reagent used in organic synthesis. Its mechanism of action is chemical: the reagent transfers a fluorine atom to alcohols, converting them into the corresponding alkyl fluorides under mild conditions. The compound is also used in selective deoxyazidation reactions of various alcohols. Its high selectivity makes it valuable for late-stage fluorination of complex molecules.
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| ln Vitro |
In vitro, SulfoxFluor is used as a deoxyfluorination reagent in organic synthesis. It is used for the rapid conversion of alcohols into alkyl fluorides under mild conditions. The compound is also used in selective deoxyazidation reactions of various alcohols. As a shelf-stable, easy-to-handle, and fluorine-economical reagent, it is valuable for medicinal chemistry and drug discovery for the introduction of fluorine into drug molecules.
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| ln Vivo |
In vivo activity data for SulfoxFluor are not available, as the compound is a chemical reagent used for in vitro synthesis. It is not intended for in vivo administration and has no established in vivo pharmacokinetic or pharmacodynamic profile. The compound is not designed for therapeutic use.
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| Enzyme Assay |
For in vitro chemical synthesis, SulfoxFluor is used as a deoxyfluorination reagent. Standard protocols involve dissolving the compound in an appropriate solvent (e.g., DCM, acetonitrile) and adding it to the alcohol substrate. The reaction is typically carried out at room temperature or slightly elevated temperatures for 1-24 hours. The reaction progress is monitored by TLC or NMR. The product (alkyl fluoride) is isolated by standard workup procedures.
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| Cell Assay |
For in vitro cell-based experiments, SulfoxFluor is not typically used directly in cell culture. It is a chemical reagent used for organic synthesis. The compound may be used in the synthesis of fluorinated compounds that are subsequently tested in cell-based assays, but it is not added directly to cell cultures as a test compound.
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| Animal Protocol |
In vivo animal studies for SulfoxFluor are not applicable, as the compound is a chemical reagent used for organic synthesis. No animal studies have been conducted for this compound as a therapeutic agent, and it is not intended for diagnostic or therapeutic use in animals or humans.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for SulfoxFluor are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 347.81 g/mol. As a reactive fluorinating reagent, it would be expected to be rapidly hydrolyzed or metabolized in biological systems. The compound is primarily used as a reagent rather than as a drug candidate.
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| Toxicity/Toxicokinetics |
SulfoxFluor is a research chemical and should be handled with appropriate laboratory safety precautions. As a fluorinating reagent, it may cause skin and eye irritation. The compound is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment and working in a fume hood.
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| References | |
| Additional Infomation |
SulfoxFluor (CAS 2143892-50-4) is primarily a research-grade chemical reagent, not an FDA-approved pharmaceutical drug. Its primary application is as a novel deoxyfluorination reagent for the direct conversion of alcohols into alkyl fluorides under mild conditions, and for selective deoxyazidation reactions. No clinical trials or approved therapeutic indications exist for this compound.
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| Molecular Formula |
C13H11CLFNO3S2
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|---|---|
| Molecular Weight |
347.812743425369
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| Exact Mass |
346.985
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| CAS # |
2143892-50-4
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| PubChem CID |
139593269
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| Appearance |
White to off-white solid powder
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| LogP |
4.7
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
21
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| Complexity |
565
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C=CC(=CC=1)S(=NS(C1C=CC(C)=CC=1)(=O)=O)(=O)F
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| InChi Key |
ZKSTYVIGFNZFRW-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C13H11ClFNO3S2/c1-10-2-6-13(7-3-10)21(18,19)16-20(15,17)12-8-4-11(14)5-9-12/h2-9H,1H3
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| Chemical Name |
N-[(4-chlorophenyl)-fluoro-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
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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 |
| 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 (287.51 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (7.19 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8751 mL | 14.3757 mL | 28.7513 mL | |
| 5 mM | 0.5750 mL | 2.8751 mL | 5.7503 mL | |
| 10 mM | 0.2875 mL | 1.4376 mL | 2.8751 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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