2,5-dichloro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 299799
• Molecular Formular: C12H9Cl2NO2S
• Molecular Mass: 302.17636
• Monoisotopic Mass: 300.97310489
• SMILES: c1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C12H9Cl2NO2S/c13-9-6-7-11(14)12(8-9)18(16,17)15-10-4-2-1-3-5-10/h1-8,15H
• InChIKey: KDUYGJHHMRQKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dichloro-N-phenylbenzenesulfonamide
• Synonyms: 2,5-Dichloro-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01211997
• PubChem SID: 180685330
• PubChem CID: 3805784

CALCULATED PROPERTIES

• Acid pKa: 7.0642667
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6586633
• LogD (pH = 7.4): 3.264323
• Log P: 3.6690004
• Molar Refractivity: 72.4998 cm^3
• Polarizability: 29.007885 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%