[3-(trifluoromethyl)phenyl]methanesulfonamide

• ChemBase ID: 180109
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: C(c1cc(ccc1)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c9-8(10,11)7-3-1-2-6(4-7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)
• InChIKey: NWOBOMTYILDKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methanesulfonamide
• Synonyms: 3-(Trifluoromethyl)benzylsulfonamide

Database IDs

• CAS Number: 919353-96-1
• PubChem SID: 164236019
• PubChem CID: 43164323

CALCULATED PROPERTIES

• Acid pKa: 10.912481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2192599
• LogD (pH = 7.4): 1.2191432
• Log P: 1.2192613
• Molar Refractivity: 48.777 cm^3
• Polarizability: 18.820126 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true