3-bromo-N-(2-bromophenyl)benzene-1-sulfonamide

• ChemBase ID: 301305
• Molecular Formular: C12H9Br2NO2S
• Molecular Mass: 391.07836
• Monoisotopic Mass: 388.87207353
• SMILES: c1ccc(c(c1)NS(=O)(=O)c1cccc(c1)Br)Br
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1ccccc1Br
• InChI: InChI=1S/C12H9Br2NO2S/c13-9-4-3-5-10(8-9)18(16,17)15-12-7-2-1-6-11(12)14/h1-8,15H
• InChIKey: LOYLVBMTWDXHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07708345

CALCULATED PROPERTIES

• Acid pKa: 8.93069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9982736
• LogD (pH = 7.4): 3.9872615
• Log P: 3.9984164
• Molar Refractivity: 78.1358 cm^3
• Polarizability: 30.97152 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%