2-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 301639
• Molecular Formular: C14H14BrNO3S
• Molecular Mass: 356.23486
• Monoisotopic Mass: 354.98777631
• SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccccc1Br
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C14H14BrNO3S/c1-19-12-8-6-11(7-9-12)10-16-20(17,18)14-5-3-2-4-13(14)15/h2-9,16H,10H2,1H3
• InChIKey: OAULOUZAWYTKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
• Synonyms: 2-Bromo-N-(4-methoxybenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD15618968

CALCULATED PROPERTIES

• Acid pKa: 9.845157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1384897
• LogD (pH = 7.4): 3.1371293
• Log P: 3.1385071
• Molar Refractivity: 81.8112 cm^3
• Polarizability: 32.36536 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• 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%