N-(2-phenylethyl)-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 299793
• Molecular Formular: C15H14F3NO2S
• Molecular Mass: 329.3373696
• Monoisotopic Mass: 329.06973435
• SMILES: c1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)S(=O)(=O)NCCc1ccccc1)(F)F
• InChI: InChI=1S/C15H14F3NO2S/c16-15(17,18)13-6-8-14(9-7-13)22(20,21)19-11-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2
• InChIKey: KFEJPHFWLORRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(2-phenylethyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(2-Phenylethyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD15618691
• PubChem SID: 180685324
• PubChem CID: 3337378

CALCULATED PROPERTIES

• Acid pKa: 10.121536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6939263
• LogD (pH = 7.4): 3.6932056
• Log P: 3.6939354
• Molar Refractivity: 78.4539 cm^3
• Polarizability: 29.96075 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
• 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%