N-(4-butylphenyl)benzenesulfonamide

• ChemBase ID: 301677
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: C(CCC)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H19NO2S/c1-2-3-7-14-10-12-15(13-11-14)17-20(18,19)16-8-5-4-6-9-16/h4-6,8-13,17H,2-3,7H2,1H3
• InChIKey: RNOCMAYJXZFWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01212634

CALCULATED PROPERTIES

• Acid pKa: 7.9843435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3067794
• LogD (pH = 7.4): 4.2202363
• Log P: 4.3080387
• Molar Refractivity: 81.7344 cm^3
• Polarizability: 32.475266 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• 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%