N-(3,5-dichlorophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 299741
• Molecular Formular: C13H11Cl2NO3S
• Molecular Mass: 332.20234
• Monoisotopic Mass: 330.98366958
• SMILES: Clc1cc(cc(c1)Cl)NS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H11Cl2NO3S/c1-19-12-2-4-13(5-3-12)20(17,18)16-11-7-9(14)6-10(15)8-11/h2-8,16H,1H3
• InChIKey: IQWHRDCBWAYULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-4-methoxybenzenesulfonamide
• Synonyms: N-(3,5-Dichlorophenyl)-4-methoxybenzenesulfonamide

Database IDs

• MDL Number: MFCD00784318
• PubChem SID: 180685272
• PubChem CID: 2843321

CALCULATED PROPERTIES

• Acid pKa: 7.8705688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5096939
• LogD (pH = 7.4): 3.4011877
• Log P: 3.5113292
• Molar Refractivity: 78.963 cm^3
• Polarizability: 31.529747 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%