N-(4-butylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299582
• Molecular Formular: C17H18F3NO2S
• Molecular Mass: 357.3905296
• Monoisotopic Mass: 357.10103448
• SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO2S/c1-2-3-4-13-5-9-15(10-6-13)21-24(22,23)16-11-7-14(8-12-16)17(18,19)20/h5-12,21H,2-4H2,1H3
• InChIKey: JBKRTKDSOBGLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(4-butylphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(4-n-Butylphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22380727
• PubChem SID: 180685113
• PubChem CID: 49842501

CALCULATED PROPERTIES

• Acid pKa: 7.9615264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1845603
• LogD (pH = 7.4): 5.0939465
• Log P: 5.185887
• Molar Refractivity: 87.7081 cm^3
• Polarizability: 33.521854 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

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%