B9Z

(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid

Created:	2017-09-28
Last modified:	2018-05-16

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2 entries where B9Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	18

2D diagram of B9Z

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Chemical Component Summary
Name	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
Formula	C₂₄ H₂₂ O₅ S
Molecular Weight	422.493
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3C(CCC(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C(O)=O)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKey	InChI	1.03	KSEPBMMZVPGILK-NRFANRHFSA-N

Related Resource References

Resource Name	Reference
PubChem	133084111

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