N-(naphthalen-1-yl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299571
• Molecular Formular: C17H12F3NO2S
• Molecular Mass: 351.3428896
• Monoisotopic Mass: 351.05408429
• SMILES: c1ccc2c(c1)cccc2NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=S(=O)(c1ccc(cc1)C(F)(F)F)Nc1cccc2c1cccc2
• InChI: InChI=1S/C17H12F3NO2S/c18-17(19,20)13-8-10-14(11-9-13)24(22,23)21-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,21H
• InChIKey: ROJQNRIFDLTPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(1-Naphthyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03055966
• PubChem SID: 180685102
• PubChem CID: 2814661

CALCULATED PROPERTIES

• Acid pKa: 7.544953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3247843
• LogD (pH = 7.4): 4.127761
• Log P: 4.328236
• Molar Refractivity: 85.3141 cm^3
• Polarizability: 33.654476 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%