2-bromo-N-(4-iodophenyl)benzene-1-sulfonamide

• ChemBase ID: 301458
• Molecular Formular: C12H9BrINO2S
• Molecular Mass: 438.07883
• Monoisotopic Mass: 436.85820953
• SMILES: c1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)I)Br
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C12H9BrINO2S/c13-11-3-1-2-4-12(11)18(16,17)15-10-7-5-9(14)6-8-10/h1-8,15H
• InChIKey: YZVRKJITKZSQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05617843

CALCULATED PROPERTIES

• Acid pKa: 7.2682257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1521087
• LogD (pH = 7.4): 3.849093
• Log P: 4.1586084
• Molar Refractivity: 83.8755 cm^3
• Polarizability: 33.338013 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%