N-[2-nitro-4-(trifluoromethyl)phenyl]benzenesulfonamide

• ChemBase ID: 299314
• Molecular Formular: C13H9F3N2O4S
• Molecular Mass: 346.2817696
• Monoisotopic Mass: 346.02351244
• SMILES: c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1NS(=O)(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O4S/c14-13(15,16)9-6-7-11(12(8-9)18(19)20)17-23(21,22)10-4-2-1-3-5-10/h1-8,17H
• InChIKey: ZRDRBZZURZKHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-nitro-4-(trifluoromethyl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[2-nitro-4-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: N-[2-Nitro-4-(trifluoromethyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD00586597
• PubChem SID: 180684845
• PubChem CID: 2838317

CALCULATED PROPERTIES

• Acid pKa: 6.5599318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2467632
• LogD (pH = 7.4): 2.6326826
• Log P: 3.2787437
• Molar Refractivity: 76.1886 cm^3
• Polarizability: 28.414225 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%