4-amino-N-(4-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 21489
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,14H2
• InChIKey: QYVUQEQLEFFAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-fluorophenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(4-fluorophenyl)benzene-1-sulfonamide; 4-Amino-N-(4-fluorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01016124
• PubChem SID: 160984796
• PubChem CID: 200282

CALCULATED PROPERTIES

• Acid pKa: 8.564451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7741481
• LogD (pH = 7.4): 1.7492974
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.030287 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 2.042

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%