3-amino-N-(2-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 229460
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1ccccc1F
• InChI: InChI=1S/C12H11FN2O2S/c13-11-6-1-2-7-12(11)15-18(16,17)10-5-3-4-9(14)8-10/h1-8,15H,14H2
• InChIKey: DEYJEQBTSCQVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-fluorophenyl)benzenesulfonamide
• Synonyms: 3-Amino-N-(2-fluoro-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704622
• PubChem SID: 164285370
• PubChem CID: 3855369

CALCULATED PROPERTIES

• Acid pKa: 8.452515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7740502
• LogD (pH = 7.4): 1.7421787
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.032234 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%