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

• ChemBase ID: 299716
• Molecular Formular: C14H12F3NO3S
• Molecular Mass: 331.3101896
• Monoisotopic Mass: 331.04899891
• SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO3S/c1-21-12-6-4-11(5-7-12)18-22(19,20)13-8-2-10(3-9-13)14(15,16)17/h2-9,18H,1H3
• InChIKey: WDCBZLMTKHDYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-(4-Methoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07710925
• PubChem SID: 180685247
• PubChem CID: 8190763

CALCULATED PROPERTIES

• Acid pKa: 8.053306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.180014
• LogD (pH = 7.4): 3.1048214
• Log P: 3.1810882
• Molar Refractivity: 75.3271 cm^3
• Polarizability: 28.887667 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• 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%