N-(2-fluoro-4-iodophenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 300101
• Molecular Formular: C12H8FIN2O4S
• Molecular Mass: 422.1707932
• Monoisotopic Mass: 421.92335397
• SMILES: c1cc(cc(c1)S(=O)(=O)Nc1ccc(cc1F)I)[N+](=O)[O-]
• Canonical SMILES: Ic1ccc(c(c1)F)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8FIN2O4S/c13-11-6-8(14)4-5-12(11)15-21(19,20)10-3-1-2-9(7-10)16(17)18/h1-7,15H
• InChIKey: CNHACKDMARRQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-iodophenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-fluoro-4-iodophenyl)-3-nitrobenzenesulfonamide
• Synonyms: N-(2-Fluoro-4-iodophenyl)-3-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD22682978

CALCULATED PROPERTIES

• Acid pKa: 8.257963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4718707
• LogD (pH = 7.4): 3.4229522
• Log P: 3.4725418
• Molar Refractivity: 83.7938 cm^3
• Polarizability: 32.24474 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%