N-(3-ethylphenyl)benzenesulfonamide

• ChemBase ID: 301701
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: CCc1cccc(c1)NS(=O)(=O)c1ccccc1
• Canonical SMILES: CCc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H15NO2S/c1-2-12-7-6-8-13(11-12)15-18(16,17)14-9-4-3-5-10-14/h3-11,15H,2H2,1H3
• InChIKey: FYFTVNWPZGNWDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-ethylphenyl)benzenesulfonamide
• Synonyms: N-(3-Ethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03374403

CALCULATED PROPERTIES

• Acid pKa: 7.8738003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.417278
• LogD (pH = 7.4): 3.3094547
• Log P: 3.4189012
• Molar Refractivity: 72.5324 cm^3
• Polarizability: 28.790125 Å^3
• Polar Surface Area: 46.17 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%