Description

4-(Trifluoromethylthio)phenyl triflate (CAS: 1199773-43-7) is a high-purity organosulfur compound with the molecular formula C₈H₄F₆O₃S₂, widely utilized in advanced organic synthesis and pharmaceutical research. This reagent features a trifluoromethylthio (SCF₃) group and a trifluoromethanesulfonate (OTf) moiety, making it a versatile building block for introducing trifluoromethylthio substituents or acting as a reactive intermediate in cross-coupling reactions. Its IUPAC name, [4-(trifluoromethylsulfanyl)phenyl] trifluoromethanesulfonate, reflects its precise chemical structure. Ideal for nucleophilic aromatic substitutions and catalytic transformations, this compound is rigorously tested for consistency and supplied in sealed packaging to ensure stability under inert conditions. Suitable for use in drug discovery, agrochemical development, and materials science.

Properties

• CAS Number: 1199773-43-7
• Complexity: 388
• IUPAC Name: [4-(trifluoromethylsulfanyl)phenyl] trifluoromethanesulfonate
• InChI: InChI=1S/C8H4F6O3S2/c9-7(10,11)18-6-3-1-5(2-4-6)17-19(15,16)8(12,13)14/h1-4H
• InChI Key: YYBAGZUYNXKDQD-UHFFFAOYSA-N
• Exact Mass: 325.95060530
• Molecular Formula: C8H4F6O3S2
• Molecular Weight: 326.2
• SMILES: C1=CC(=CC=C1OS(=O)(=O)C(F)(F)F)SC(F)(F)F
• Topological: 77.1
• Monoisotopic Mass: 325.95060530
• Synonyms: 1199773-43-7, 4-(Trifluoromethylthio)phenyl triflate, 4-((Trifluoromethyl)thio)phenyl trifluoromethanesulfonate, Methanesulfonic acid, 1,1,1-trifluoro-, 4-[(trifluoromethyl)thio]phenyl ester, [4-(trifluoromethylsulfanyl)phenyl] trifluoromethanesulfonate, 4-(Trifluoromethylthio)phenyl trifluoromethanesulfonate, 4-((Trifluoromethyl)thio)phenyltrifluoromethanesulfonate, DTXSID60682104, MFCD13195749, AKOS015856680, DB-228921, H42300, 4-[(Trifluoromethyl)sulfanyl]phenyl trifluoromethanesulfonate

Application

4-(Trifluoromethylthio)phenyl triflate serves as a key electrophile in palladium-catalyzed cross-coupling reactions, enabling the synthesis of biaryl compounds with trifluoromethylthio groups. It is also employed in nucleophilic aromatic substitutions to introduce SCF₃ moieties into complex molecules, enhancing their lipophilicity and metabolic stability. Researchers leverage its reactivity in high-value pharmaceutical intermediates and functional material design.

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