3-amino-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 259367
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)N)N
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)N
• InChI: InChI=1S/C6H7FN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: VNVFOYIKSYHSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-fluorobenzenesulfonamide
• Synonyms: 3-amino-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900531
• PubChem SID: 164315277
• PubChem CID: 24270636

CALCULATED PROPERTIES

• Acid pKa: 9.878143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10696776
• LogD (pH = 7.4): -0.10822467
• Log P: -0.10694743
• Molar Refractivity: 43.1327 cm^3
• Polarizability: 16.57112 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%