N-(3,4-dichlorophenyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301471
• Molecular Formular: C12H8Cl2N2O4S
• Molecular Mass: 347.17392
• Monoisotopic Mass: 345.95818311
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1ccc(c(c1)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H8Cl2N2O4S/c13-9-6-5-8(7-10(9)14)15-21(19,20)12-4-2-1-3-11(12)16(17)18/h1-7,15H
• InChIKey: WOHGJPOODSNDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(3,4-Dichlorophenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00545447

CALCULATED PROPERTIES

• Acid pKa: 6.3981457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.563497
• LogD (pH = 7.4): 2.8973887
• Log P: 3.6089847
• Molar Refractivity: 79.8245 cm^3
• Polarizability: 31.009005 Å^3
• Polar Surface Area: 91.99 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%