N-(naphthalen-1-yl)-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 299911
• Molecular Formular: C16H12N2O4S
• Molecular Mass: 328.34248
• Monoisotopic Mass: 328.05177787
• SMILES: c1ccc2c(c1)cccc2NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C16H12N2O4S/c19-18(20)13-8-10-14(11-9-13)23(21,22)17-16-7-3-5-12-4-1-2-6-15(12)16/h1-11,17H
• InChIKey: PQKIMVCBRAJXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(naphthalen-1-yl)-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-4-nitrobenzenesulfonamide
• Synonyms: N-(1-Naphthyl)-4-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01985189
• PubChem SID: 180685442
• PubChem CID: 879693

CALCULATED PROPERTIES

• Acid pKa: 7.2466526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.383545
• LogD (pH = 7.4): 3.071265
• Log P: 3.390372
• Molar Refractivity: 86.6651 cm^3
• Polarizability: 34.542446 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%