2-chloro-N-(2-fluorophenyl)-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 229330
• Molecular Formular: C12H8ClFN2O4S
• Molecular Mass: 330.7193232
• Monoisotopic Mass: 329.98773365
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)Nc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClFN2O4S/c13-9-6-5-8(16(17)18)7-12(9)21(19,20)15-11-4-2-1-3-10(11)14/h1-7,15H
• InChIKey: PRFDEVCGOZKYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-fluorophenyl)-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-(2-fluorophenyl)-5-nitrobenzenesulfonamide
• Synonyms: 2-Chloro-N-(2-fluoro-phenyl)-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147417
• PubChem SID: 164285240
• PubChem CID: 4655307

CALCULATED PROPERTIES

• Acid pKa: 7.8193555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1458025
• LogD (pH = 7.4): 3.0259852
• Log P: 3.147642
• Molar Refractivity: 75.2361 cm^3
• Polarizability: 28.860062 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%