2-bromo-N-(naphthalen-1-yl)benzene-1-sulfonamide

• ChemBase ID: 301648
• Molecular Formular: C16H12BrNO2S
• Molecular Mass: 362.24098
• Monoisotopic Mass: 360.97721163
• SMILES: c1ccc2c(c1)cccc2NS(=O)(=O)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C16H12BrNO2S/c17-14-9-3-4-11-16(14)21(19,20)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-11,18H
• InChIKey: LSOKWJIMCSVKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(naphthalen-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(naphthalen-1-yl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(1-naphthyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05617821

CALCULATED PROPERTIES

• Acid pKa: 7.0230584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2077913
• LogD (pH = 7.4): 3.7943318
• Log P: 4.2191405
• Molar Refractivity: 86.9632 cm^3
• Polarizability: 35.36925 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%