1-chloro-4-(4-nitrobenzenesulfonyl)benzene

• ChemBase ID: 164618
• Molecular Formular: C12H8ClNO4S
• Molecular Mass: 297.71422
• Monoisotopic Mass: 296.98625642
• SMILES: c1c(ccc(c1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClNO4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H
• InChIKey: ZKMJWBJCNUSXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-nitrobenzenesulfonyl)benzene
• IUPAC Traditional name: 1-chloro-4-(4-nitrobenzenesulfonyl)benzene
• Synonyms: 1-Chloro-4-[(4-nitrophenyl)sulfonyl]benzene; p-Chlorophenyl p-Nitrophenyl Sulfone; 4-Chlorophenyl 4-nitrophenyl Sulfone; 4'-Chloro-4-nitrodiphenyl Sulfone

Database IDs

• CAS Number: 39055-84-0
• PubChem SID: 162258753
• PubChem CID: 458974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4721093
• LogD (pH = 7.4): 3.4721093
• Log P: 3.4721093
• Molar Refractivity: 71.7197 cm^3
• Polarizability: 28.194263 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379865

4’-Chloro-4-nitrodiphenyl sulfone is a substituted nitrophenyl sulfone used as immune adjuvant.