3-bromo-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 301652
• Molecular Formular: C13H12BrNO3S
• Molecular Mass: 342.20828
• Monoisotopic Mass: 340.97212625
• SMILES: COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C13H12BrNO3S/c1-18-12-7-5-11(6-8-12)15-19(16,17)13-4-2-3-10(14)9-13/h2-9,15H,1H3
• InChIKey: LFTJJGRHGTWDCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07268118

CALCULATED PROPERTIES

• Acid pKa: 7.9607596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0706632
• LogD (pH = 7.4): 2.97991
• Log P: 3.0719924
• Molar Refractivity: 76.9762 cm^3
• Polarizability: 30.536264 Å^3
• Polar Surface Area: 55.4 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%