N-(naphthalen-1-yl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301576
• Molecular Formular: C16H12N2O4S
• Molecular Mass: 328.34248
• Monoisotopic Mass: 328.05177787
• SMILES: c1ccc2c(c1)cccc2NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C16H12N2O4S/c19-18(20)15-10-3-4-11-16(15)23(21,22)17-14-9-5-7-12-6-1-2-8-13(12)14/h1-11,17H
• InChIKey: YPAFWESEDDOFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-2-nitrobenzenesulfonamide
• Synonyms: N-(1-Naphthyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00583392

CALCULATED PROPERTIES

• Acid pKa: 6.2811375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3319721
• LogD (pH = 7.4): 2.6375105
• Log P: 3.390372
• Molar Refractivity: 86.6651 cm^3
• Polarizability: 34.546963 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%