N-(3-chloro-4-fluorophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299773
• Molecular Formular: C13H11ClFNO3S
• Molecular Mass: 315.7477432
• Monoisotopic Mass: 315.01322012
• SMILES: Clc1cc(ccc1F)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H11ClFNO3S/c1-19-10-3-5-11(6-4-10)20(17,18)16-9-2-7-13(15)12(14)8-9/h2-8,16H,1H3
• InChIKey: STIGGSOHHZUGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(3-Chloro-4-fluorophenyl)-4-methoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD01213780
• PubChem SID: 180685304
• PubChem CID: 771991

CALCULATED PROPERTIES

• Acid pKa: 8.097567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.049016
• LogD (pH = 7.4): 2.9803965
• Log P: 3.0499864
• Molar Refractivity: 74.3746 cm^3
• Polarizability: 29.376072 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%