4-amino-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 260441
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)F)N
• Canonical SMILES: Nc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H7FN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)
• InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04152218
• PubChem SID: 164316351
• PubChem CID: 4687472

CALCULATED PROPERTIES

• Acid pKa: 10.158652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10696117
• LogD (pH = 7.4): -0.10761758
• Log P: -0.10694743
• Molar Refractivity: 43.1327 cm^3
• Polarizability: 16.571018 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.337

Product Information

• Purity: 95%