1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 95683
• Molecular Formular: C9H5ClF6O2S
• Molecular Mass: 326.6432192
• Monoisotopic Mass: 325.9602974
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5ClF6O2S/c10-4-19(17,18)7-2-5(8(11,12)13)1-6(3-7)9(14,15)16/h1-3H,4H2
• InChIKey: REJBLWKZAHZZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloromethanesulfonyl-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-bis(trifluoromethyl)phenyl chloromethyl sulphone

Database IDs

• MDL Number: MFCD01313738
• PubChem SID: 162082332
• PubChem CID: 2780226

CALCULATED PROPERTIES

• Acid pKa: 18.96474
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3426213
• LogD (pH = 7.4): 3.3426213
• Log P: 3.3426213
• Molar Refractivity: 56.0996 cm^3
• Polarizability: 21.265457 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true