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

• ChemBase ID: 301473
• Molecular Formular: C12H9BrN2O4S
• Molecular Mass: 357.17986
• Monoisotopic Mass: 355.94663978
• SMILES: c1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9BrN2O4S/c13-11-6-1-2-7-12(11)20(18,19)14-9-4-3-5-10(8-9)15(16)17/h1-8,14H
• InChIKey: XXZPALGOCXVGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15526220

CALCULATED PROPERTIES

• Acid pKa: 7.074012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1595366
• LogD (pH = 7.4): 2.769701
• Log P: 3.169648
• Molar Refractivity: 77.8377 cm^3
• Polarizability: 30.03217 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• 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%