4-chloro-3-nitro-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 229238
• Molecular Formular: C13H8ClF3N2O4S
• Molecular Mass: 380.7268296
• Monoisotopic Mass: 379.98454009
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3N2O4S/c14-11-5-4-10(7-12(11)19(20)21)24(22,23)18-9-3-1-2-8(6-9)13(15,16)17/h1-7,18H
• InChIKey: HDHGDGQBEIRDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 4-Chloro-3-nitro-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02720459
• PubChem SID: 164285148
• PubChem CID: 5016178

CALCULATED PROPERTIES

• Acid pKa: 7.542782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8793192
• LogD (pH = 7.4): 3.6815698
• Log P: 3.8827884
• Molar Refractivity: 80.9934 cm^3
• Polarizability: 30.439018 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.524

Product Information

• Purity: 95%