N-(4-tert-butylphenyl)benzenesulfonamide

• ChemBase ID: 301802
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: C(C)(C)(C)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)NS(=O)(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C16H19NO2S/c1-16(2,3)13-9-11-14(12-10-13)17-20(18,19)15-7-5-4-6-8-15/h4-12,17H,1-3H3
• InChIKey: GOQXDCIJGUTXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)benzenesulfonamide
• Synonyms: N-(4-tert-Butylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07957302

CALCULATED PROPERTIES

• Acid pKa: 7.966454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0046554
• LogD (pH = 7.4): 3.9149346
• Log P: 4.005967
• Molar Refractivity: 81.5561 cm^3
• Polarizability: 32.473793 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%