N-(4-aminophenyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 241541
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1ccc(N)cc1)c1ccc(cc1)F
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H11FN2O2S/c13-9-1-7-12(8-2-9)18(16,17)15-11-5-3-10(14)4-6-11/h1-8,15H,14H2
• InChIKey: UPMPABCBSLHARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-fluorobenzenesulfonamide
• Synonyms: N-(4-aminophenyl)-4-fluorobenzenesulfonamide

Database IDs

• MDL Number: MFCD06365002
• PubChem SID: 164297451
• PubChem CID: 2566142

CALCULATED PROPERTIES

• Acid pKa: 8.525084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7567014
• LogD (pH = 7.4): 1.7467624
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3
• Polarizability: 26.0291 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%