4-fluoro-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 286229
• Molecular Formular: C6H5FN2O4S
• Molecular Mass: 220.1783032
• Monoisotopic Mass: 219.99540587
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C6H5FN2O4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H,(H2,8,12,13)
• InChIKey: GSZNPWFQQBVGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-2-nitrobenzenesulfonamide
• Synonyms: 4-fluoro-2-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD03618462
• PubChem SID: 180671760
• PubChem CID: 16793289

CALCULATED PROPERTIES

• Acid pKa: 8.258796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66129285
• LogD (pH = 7.4): 0.6124615
• Log P: 0.6619627
• Molar Refractivity: 45.757 cm^3
• Polarizability: 17.499146 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%