2-nitro-N-[4-(trifluoromethoxy)phenyl]benzene-1-sulfonamide

• ChemBase ID: 301343
• Molecular Formular: C13H9F3N2O5S
• Molecular Mass: 362.2811696
• Monoisotopic Mass: 362.01842706
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H9F3N2O5S/c14-13(15,16)23-10-7-5-9(6-8-10)17-24(21,22)12-4-2-1-3-11(12)18(19)20/h1-8,17H
• InChIKey: ISUXZXPXQYLAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-[4-(trifluoromethoxy)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
• Synonyms: 2-Nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD05102474

CALCULATED PROPERTIES

• Acid pKa: 6.5352025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7982423
• LogD (pH = 7.4): 3.1753435
• Log P: 3.832007
• Molar Refractivity: 73.2852 cm^3
• Polarizability: 29.202587 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• 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%