4-amino-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 246602
• Molecular Formular: C6H7FN2O2S
• Molecular Mass: 190.1953832
• Monoisotopic Mass: 190.02122669
• SMILES: S(=O)(=O)(c1c(cc(cc1)N)F)N
• Canonical SMILES: Nc1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C6H7FN2O2S/c7-5-3-4(8)1-2-6(5)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: ZJLICVHTRBOVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-2-fluorobenzenesulfonamide
• Synonyms: 4-amino-2-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16040303
• PubChem SID: 164302512
• PubChem CID: 22316898

CALCULATED PROPERTIES

• Acid pKa: 9.469648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10702771
• LogD (pH = 7.4): -0.11021002
• Log P: -0.10694743
• Molar Refractivity: 43.1327 cm^3
• Polarizability: 16.57093 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%