N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 43560
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: c1cc(cc(c1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-12-15(13,14)7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3
• InChIKey: GBWSVFJWWNNYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-Methyl-3-(trifluoromethyl)benzenesulphonamide; N-Methyl-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 882423-09-8
• MDL Number: MFCD09817446
• PubChem SID: 162048323
• PubChem CID: 8467997

CALCULATED PROPERTIES

• Acid pKa: 10.003802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6807891
• LogD (pH = 7.4): 1.6798444
• Log P: 1.6808012
• Molar Refractivity: 49.0863 cm^3
• Polarizability: 18.790146 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%