N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301244
• Molecular Formular: C13H11FN2O4S
• Molecular Mass: 310.3008432
• Monoisotopic Mass: 310.04235606
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C13H11FN2O4S/c14-11-7-5-10(6-8-11)9-15-21(19,20)13-4-2-1-3-12(13)16(17)18/h1-8,15H,9H2
• InChIKey: UAOLOAUQGWYCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
• Synonyms: N-(4-Fluorobenzyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00751082

CALCULATED PROPERTIES

• Acid pKa: 8.616541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6098177
• LogD (pH = 7.4): 2.5875015
• Log P: 2.610112
• Molar Refractivity: 75.2663 cm^3
• Polarizability: 28.693829 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%