[3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase ID: 813576
• Molecular Formular: C9H5ClF6O2S
• Molecular Mass: 326.6432192
• Monoisotopic Mass: 325.9602974
• SMILES: S(=O)(=O)(Cl)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)CS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C9H5ClF6O2S/c10-19(17,18)4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
• InChIKey: XLLFBEQKESGDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]methanesulfonyl chloride
• Synonyms: ([3,5-BIS(TRIFLUOROMETHYL)PHENYL]METHYL)SULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 17.986502
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.437382
• LogD (pH = 7.4): 3.437382
• Log P: 3.437382
• Molar Refractivity: 56.787 cm^3
• Polarizability: 21.340921 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%