N-(4-methoxyphenyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301465
• Molecular Formular: C13H12N2O5S
• Molecular Mass: 308.30978
• Monoisotopic Mass: 308.04669249
• SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O5S/c1-20-11-8-6-10(7-9-11)14-21(18,19)13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3
• InChIKey: UGQAMOBKUXTNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(4-Methoxyphenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00222039

CALCULATED PROPERTIES

• Acid pKa: 6.5958138
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.213673
• LogD (pH = 7.4): 1.6128851
• Log P: 2.243224
• Molar Refractivity: 76.6781 cm^3
• Polarizability: 29.653967 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• 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%