3,4-difluoro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 271642
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H7F2NO2S/c1-10-13(11,12)5-2-3-6(8)7(9)4-5/h2-4,10H,1H3
• InChIKey: JPCRKIRQKGTNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-difluoro-N-methylbenzenesulfonamide
• Synonyms: 3,4-difluoro-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD06042348
• PubChem SID: 164327552
• PubChem CID: 8467985

CALCULATED PROPERTIES

• Acid pKa: 8.977571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0882285
• LogD (pH = 7.4): 1.0783267
• Log P: 1.0883565
• Molar Refractivity: 43.5454 cm^3
• Polarizability: 17.037962 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%