Description

S-Trifluoromethyl p-toluenethiosulfonate (CAS No. 15223-20-8) is a high-purity, specialized organosulfur compound with the molecular formula C₈H₇F₃O₂S₂. This reagent is widely utilized in synthetic organic chemistry, particularly in the introduction of trifluoromethylthio (-SCF₃) groups, which are critical for enhancing the metabolic stability and lipophilicity of pharmaceuticals and agrochemicals. Its robust reactivity makes it ideal for nucleophilic substitution reactions, electrophilic trifluoromethylthiolation, and as a key intermediate in the synthesis of bioactive molecules. Available in rigorously controlled batches, this compound is characterized by its exceptional purity (>98%) and consistency, ensuring reliable performance in sensitive applications. Proper storage under inert conditions is recommended to maintain its stability.

Properties

• CAS Number: 15223-20-8
• Complexity: 297
• IUPAC Name: 1-methyl-4-(trifluoromethylsulfanylsulfonyl)benzene
• InChI: InChI=1S/C8H7F3O2S2/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3
• InChI Key: BMWAIPXLPUNZLV-UHFFFAOYSA-N
• Exact Mass: 255.98395630
• Molecular Formula: C8H7F3O2S2
• Molecular Weight: 256.3
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)SC(F)(F)F
• Topological: 67.8
• Monoisotopic Mass: 255.98395630
• Synonyms: 15223-20-8, S-Trifluoromethyl p-toluenethiosulfonate, 4-Methylbenzene-1-thiosulfonic acid S-trifluoromethyl ester, s-(trifluoromethyl) 4-methylbenzenesulfonothioate, p-Toluenesulfonic acid, thio-, S-trifluoromethyl ester, 1-methyl-4-(trifluoromethylsulfanylsulfonyl)benzene, 2HLE53C9EP, NSC-135781, NSC 135781, BRN 2381278, UNII-2HLE53C9EP, SCHEMBL4584255, DTXSID10934448, MFCD01679606, NSC135781, F87843, p-Toluenesulfonic acid, S-trifluoromethyl ester, EN300-37334715, p-Toluenesulfonic acid, S-(trifluoromethyl) ester, S-(Trifluoromethyl) 4-methylbenzene-1-sulfonothioate, 1-methyl-4-{[(trifluoromethyl)sulfanyl]sulfonyl}benzene

S-Trifluoromethyl p-toluenethiosulfonate is extensively used in medicinal chemistry for the synthesis of trifluoromethylthio-containing compounds, which are pivotal in drug discovery due to their enhanced pharmacokinetic properties. It serves as an efficient electrophilic reagent for the direct trifluoromethylthiolation of various nucleophiles, including heterocycles and arylboronic acids. Researchers also employ it in the development of agrochemicals and materials science, where the -SCF₃ moiety improves product performance. Its versatility and high reactivity make it indispensable in advanced synthetic methodologies.

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