2-bromo-N-(3,4-dichlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 301801
• Molecular Formular: C12H8BrCl2NO2S
• Molecular Mass: 381.07242
• Monoisotopic Mass: 378.88361686
• SMILES: c1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Cl)Cl)Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H8BrCl2NO2S/c13-9-3-1-2-4-12(9)19(17,18)16-8-5-6-10(14)11(15)7-8/h1-7,16H
• InChIKey: IVQFASGZUKSWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3,4-dichlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(3,4-dichlorophenyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(3,4-dichlorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05617814

CALCULATED PROPERTIES

• Acid pKa: 7.184782
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4298925
• LogD (pH = 7.4): 4.0904355
• Log P: 4.437753
• Molar Refractivity: 80.1226 cm^3
• Polarizability: 31.925274 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%