4-chloro-N-(4-methoxyphenyl)-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229247
• Molecular Formular: C13H11ClN2O5S
• Molecular Mass: 342.75484
• Monoisotopic Mass: 342.00772014
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H11ClN2O5S/c1-21-10-4-2-9(3-5-10)15-22(19,20)11-6-7-12(14)13(8-11)16(17)18/h2-8,15H,1H3
• InChIKey: ZARAKCIKPBGLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-methoxyphenyl)-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
• Synonyms: 4-Chloro-N-(4-methoxy-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• CAS Number: 30751-26-9
• MDL Number: MFCD01269337
• PubChem SID: 164285157
• PubChem CID: 5019323

CALCULATED PROPERTIES

• Acid pKa: 7.817159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.84542
• LogD (pH = 7.4): 2.725097
• Log P: 2.8472686
• Molar Refractivity: 81.4829 cm^3
• Polarizability: 31.627878 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%