N-(2,4,5-trifluorophenyl)benzenesulfonamide

• ChemBase ID: 299324
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1cc(c(cc1F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1NS(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C12H8F3NO2S/c13-9-6-11(15)12(7-10(9)14)16-19(17,18)8-4-2-1-3-5-8/h1-7,16H
• InChIKey: XECUVJZNRSUJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,5-trifluorophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(2,4,5-trifluorophenyl)benzenesulfonamide
• Synonyms: N-(2,3,4-Trifluorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD09274377
• PubChem SID: 180684855
• PubChem CID: 63378123

CALCULATED PROPERTIES

• Acid pKa: 8.396022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8885283
• LogD (pH = 7.4): 2.8522308
• Log P: 2.8890169
• Molar Refractivity: 63.5394 cm^3
• Polarizability: 24.432756 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%