4-(difluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 797014
• Molecular Formular: C7H7F2NO3S
• Molecular Mass: 223.1971864
• Monoisotopic Mass: 223.01147053
• SMILES: c1(ccc(cc1)OC(F)F)S(=O)(=O)N
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N)F
• InChI: InChI=1S/C7H7F2NO3S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H2,10,11,12)
• InChIKey: BBBQHNZWCPUJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(difluoromethoxy)benzenesulfonamide
• Synonyms: 4-(DifluoroMethoxy)benzenesulfonaMide

Database IDs

• CAS Number: 874781-09-6

CALCULATED PROPERTIES

• Acid pKa: 10.400931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3483588
• LogD (pH = 7.4): 1.3479798
• Log P: 1.3483635
• Molar Refractivity: 44.688 cm^3
• Polarizability: 17.87164 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%