2-(difluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 269503
• Molecular Formular: C7H7F2NO3S
• Molecular Mass: 223.1971864
• Monoisotopic Mass: 223.01147053
• SMILES: S(=O)(=O)(c1c(OC(F)F)cccc1)N
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N)F
• InChI: InChI=1S/C7H7F2NO3S/c8-7(9)13-5-3-1-2-4-6(5)14(10,11)12/h1-4,7H,(H2,10,11,12)
• InChIKey: XDODAVQVIOWLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(difluoromethoxy)benzenesulfonamide
• Synonyms: 2-(difluoromethoxy)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212973
• PubChem SID: 164325413
• PubChem CID: 13322075

CALCULATED PROPERTIES

• Acid pKa: 9.563712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3483304
• LogD (pH = 7.4): 1.3457344
• Log P: 1.3483635
• Molar Refractivity: 44.688 cm^3
• Polarizability: 17.874578 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%