N-methyl-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 250951
• Molecular Formular: C8H8F3NO2S
• Molecular Mass: 239.2148296
• Monoisotopic Mass: 239.02278416
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H8F3NO2S/c1-12-15(13,14)7-5-3-2-4-6(7)8(9,10)11/h2-5,12H,1H3
• InChIKey: LBRSZTHGPGJXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-methyl-2-(trifluoromethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD05270097
• PubChem SID: 164306861
• PubChem CID: 4408704

CALCULATED PROPERTIES

• Acid pKa: 8.900035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.680648
• LogD (pH = 7.4): 1.6688445
• Log P: 1.6808012
• Molar Refractivity: 49.0863 cm^3
• Polarizability: 18.79125 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.833

Product Information

• Purity: 95%