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CHEBI:49809 - 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl

Default Structure
ChEBI IDCHEBI:49809
ChEBI Name2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
Stars
DefinitionAn member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups.
Secondary ChEBI IDsCHEBI:32921, CHEBI:49808
Last Modified23 October 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC14H10Cl4O4S2
Net Charge0
Average Mass448.176
Monoisotopic Mass445.87746
SMILESCS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(S(C)(=O)=O)cc2Cl)cc1Cl
InChIInChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
InChIKeyRDBKPLOYRMCFIY-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl (CHEBI:49809) has functional parent 2,2',5,5'-tetrachlorobiphenyl (CHEBI:34206)
2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl (CHEBI:49809) is a biphenyls (CHEBI:22888)
2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl (CHEBI:49809) is a dichlorobenzene (CHEBI:23697)
2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl (CHEBI:49809) is a sulfone (CHEBI:35850)
IUPAC Name 
2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl
Synonyms  Source
4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYLPDBeChem
4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenylChemIDplus
Manual XrefsDatabases
DB08373DrugBank
PCBPDBeChem
Registry NumbersSources
Beilstein:2228481Beilstein
Reaxys:2228481Reaxys
CAS:66640-68-4ChemIDplus