N-(5-amino-2-fluorophenyl)benzenesulfonamide

• ChemBase ID: 257962
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1F)c1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)NS(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C12H11FN2O2S/c13-11-7-6-9(14)8-12(11)15-18(16,17)10-4-2-1-3-5-10/h1-8,15H,14H2
• InChIKey: XCNGNGAIBQLHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)benzenesulfonamide
• Synonyms: N-(5-amino-2-fluorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09043301
• PubChem SID: 164313872
• PubChem CID: 16771005

CALCULATED PROPERTIES

• Acid pKa: 8.4447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.766788
• LogD (pH = 7.4): 1.7415291
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.03215 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%