2,2',4',5,5'-pentachloro-3-(methylsulfonyl)biphenyl

Synonyms: "2,2',4',5,5'-pentachloro-3-(methylsulfonyl)biphenyl", "3-methylsulfonyl-2,2',4',5,5'-pentachlorobiphenyl", "2,5-dichloro-1-methylsulfonyl-3-(2,4,5-trichlorophenyl)benzene".

Source: 2,2',4',5,5'-pentachloro-3-(methylsulfonyl)biphenyl is one of the methylsulfonyl (MSF) derivatives of polychlorinated biphenyls (PCBs), which are known to be metabolic products of PCBs.

Identifiers:

IUPAC Name: 2,5-dichloro-1-methylsulfonyl-3-(2,4,5-trichlorophenyl)benzene
CAS Number: 66640-60-6
PubChem ID: 107862
InChiKey: PYZHICPTPGJNJA-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)C1=C(C(=CC(=C1)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

Structural Properties:

Molecular Formula: C₁₃H₇Cl₅O₂S
Molecular Weight: 404.507

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 2
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
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Kato Y, Haraguchi K, Shibahara T, Yumoto S, Masuda Y, Kimura R. 2000. Reduction of serum thyroxine concentrations by methylsulfonyl metabolites of tetra-, penta- and hexachlorinated biphenyls in male Sprague-Dawley rats. Chemosphere 40(9-11):1233-1240. DOI: 10.1016/S0045-6535(99)00374-4. URL: https://www.sciencedirect.com/science/article/pii/S0045653599003744?via%3Dihub.