S-(Trifluoromethyl) 4-methylbenzenesulfonothioate

• Catalog: OFC15223208-1
• CAS: 15223-20-8
• Category: Trifluoromethylthiolation Agents
• Synonyms: 4-Methylbenzene-1-Thiosulfonic Acid S-Trifluoromethyl Ester
• Purity: 97%

• 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
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)SC(F)(F)F

• Molecular Formula: C8H7F3O2S2
• Molecular Weight: 256.27
• Storage: Keep in dark place, inert atmosphere; Store in freezer, under -20°C

• XLogP3-AA: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 255.98395630 g/mol
• Monoisotopic Mass: 255.98395630 g/mol
• Topological Polar Surface Area: 67.8Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 297