N-(2-fluoro-5-nitrophenyl)benzenesulfonamide

• ChemBase ID: 299267
• Molecular Formular: C12H9FN2O4S
• Molecular Mass: 296.2742632
• Monoisotopic Mass: 296.026706
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1cc(ccc1F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1NS(=O)(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O4S/c13-11-7-6-9(15(16)17)8-12(11)14-20(18,19)10-4-2-1-3-5-10/h1-8,14H
• InChIKey: VXIZIJXVGSQUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
• Synonyms: N-(2-Fluoro-5-nitrophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01213713
• PubChem SID: 180684798
• PubChem CID: 798870

CALCULATED PROPERTIES

• Acid pKa: 8.301495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.54299
• LogD (pH = 7.4): 2.4984367
• Log P: 2.5435972
• Molar Refractivity: 70.4313 cm^3
• Polarizability: 26.866714 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%