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Summary Geometry Related PDB entries

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Summary

Name:	4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL
Formula:	C14 H10 Cl4 O4 S2
Formal charge:	0
Formula weight:	448.169 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
OpenEye OEToolkits	1.5.0	1,4-dichloro-2-(2,5-dichloro-4-methylsulfonyl-phenyl)-5-methylsulfonyl-benzene

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(c(Cl)cc2c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C)S(=O)(=O)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O
SMILES	CACTVS	3.341	C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1cc(c(cc1Cl)c2cc(c(cc2Cl)S(=O)(=O)C)Cl)Cl
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	RDBKPLOYRMCFIY-UHFFFAOYSA-N

218853

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