[2-(trifluoromethyl)phenyl]methanesulfonamide

• ChemBase ID: 67981
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: C(S(=O)(=O)N)c1c(cccc1)C(F)(F)F
• Canonical SMILES: NS(=O)(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)
• InChIKey: IOWBSTPROVYJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]methanesulfonamide
• Synonyms: (2-Trifluoromethylphenyl)methanesulfonamide; 2-(Trifluoromethyl)benzylsulfonamide

Database IDs

• CAS Number: 112941-35-2
• MDL Number: MFCD09763601
• PubChem SID: 162033713
• PubChem CID: 14275695

CALCULATED PROPERTIES

• Acid pKa: 10.583874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2192581
• LogD (pH = 7.4): 1.2190094
• Log P: 1.2192613
• Molar Refractivity: 48.777 cm^3
• Polarizability: 18.820131 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%