3-bromo-N-(3-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 301725
• Molecular Formular: C12H9BrFNO2S
• Molecular Mass: 330.1727632
• Monoisotopic Mass: 328.95213975
• SMILES: c1cc(cc(c1)F)NS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: Fc1cccc(c1)NS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C12H9BrFNO2S/c13-9-3-1-6-12(7-9)18(16,17)15-11-5-2-4-10(14)8-11/h1-8,15H
• InChIKey: ISQUTTJIFBBXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(3-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(3-fluorophenyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(3-fluorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07957279

CALCULATED PROPERTIES

• Acid pKa: 7.556138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.369001
• LogD (pH = 7.4): 3.1756885
• Log P: 3.3723657
• Molar Refractivity: 70.7294 cm^3
• Polarizability: 27.782425 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%