N-(2-iodophenyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301707
• Molecular Formular: C12H9IN2O4S
• Molecular Mass: 404.18033
• Monoisotopic Mass: 403.93277578
• SMILES: c1ccc(c(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])I
• Canonical SMILES: Ic1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H9IN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h1-8,14H
• InChIKey: HJSNWULTCTXDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-iodophenyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-iodophenyl)-2-nitrobenzenesulfonamide
• Synonyms: N-(2-Iodophenyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00547722

CALCULATED PROPERTIES

• Acid pKa: 7.8520236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3281333
• LogD (pH = 7.4): 3.2156374
• Log P: 3.3298397
• Molar Refractivity: 83.5774 cm^3
• Polarizability: 32.39584 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%