N-(4-methylphenyl)benzenesulfonamide

• ChemBase ID: 301574
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H13NO2S/c1-11-7-9-12(10-8-11)14-17(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3
• InChIKey: UOPLDEWGEPWRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(4-methylphenyl)benzenesulfonamide
• Synonyms: N-(4-Methylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 6311-65-5
• MDL Number: MFCD00594268

CALCULATED PROPERTIES

• Acid pKa: 7.9995117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9731166
• LogD (pH = 7.4): 2.889191
• Log P: 2.9743326
• Molar Refractivity: 67.9314 cm^3
• Polarizability: 26.94802 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%