2-amino-5-fluorobenzene-1-sulfonamide

• ChemBase ID: 95050
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: S(=O)(=O)(c1c(ccc(c1)F)N)N
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C6H7FN2O2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: YKQPZGMHAXHTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-fluorobenzenesulfonamide
• Synonyms: 4-Fluoro-2-sulphamoylaniline; 2-Amino-5-fluorobenzenesulphonamide

Database IDs

• CAS Number: 1992-90-1
• MDL Number: MFCD08741368
• PubChem SID: 162081701
• PubChem CID: 22481825

CALCULATED PROPERTIES

• Acid pKa: 9.669883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10698441
• LogD (pH = 7.4): -0.10900829
• Log P: -0.10694743
• Molar Refractivity: 43.1327 cm^3
• Polarizability: 16.572233 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant