2-nitro-N-propylbenzene-1-sulfonamide

• ChemBase ID: 301451
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H12N2O4S/c1-2-7-10-16(14,15)9-6-4-3-5-8(9)11(12)13/h3-6,10H,2,7H2,1H3
• InChIKey: ACOSRAUGLQAPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-propylbenzenesulfonamide
• Synonyms: 2-Nitro-N-n-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD00514615

CALCULATED PROPERTIES

• Acid pKa: 8.630949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6219827
• LogD (pH = 7.4): 1.6003716
• Log P: 1.6222672
• Molar Refractivity: 59.7099 cm^3
• Polarizability: 23.094746 Å^3
• Polar Surface Area: 91.99 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%