N-(3,4-difluorophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299816
• Molecular Formular: C13H11F2NO3S
• Molecular Mass: 299.2931464
• Monoisotopic Mass: 299.04277066
• SMILES: Fc1cc(ccc1F)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H11F2NO3S/c1-19-10-3-5-11(6-4-10)20(17,18)16-9-2-7-12(14)13(15)8-9/h2-8,16H,1H3
• InChIKey: KCKQXNZSHMOWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(3,4-Difluorophenyl)-4-methoxybenzenesulfonamide

Database IDs

• PubChem SID: 180685347
• PubChem CID: 798896

CALCULATED PROPERTIES

• Acid pKa: 7.99878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5874257
• LogD (pH = 7.4): 2.5033755
• Log P: 2.5886438
• Molar Refractivity: 69.7862 cm^3
• Polarizability: 27.18041 Å^3
• Polar Surface Area: 55.4 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%