Trifluoromethyl 4-methylbenzenesulfonate

• Catalog: OFC175676423
• CAS: 175676-42-3
• Category: Trifluoromethylation Agents
• Purity: 95%
• MDL Number: MFCD31695793

• IUPAC Name: trifluoromethyl 4-methylbenzenesulfonate
• InChI: InChI=1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3
• InChI Key: NHBKFPDJMAEDOS-UHFFFAOYSA-N
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F

• Molecular Formula: C8H7F3O3S
• Molecular Weight: 240.20
• Storage: Sealed in dry, 2-8 °C

• XLogP3-AA: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.00679974 g/mol
• Monoisotopic Mass: 240.00679974 g/mol
• Topological Polar Surface Area: 51.8Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 196