80M

sulfonato-thiacalix[4]arene

Created:	2021-09-21
Last modified:	2022-08-22

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4 entries where 80M is found as a standalone ligand1 entries where 80M is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	68
Aromatic Bond Count	24

2D diagram of 80M

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Chemical Component Summary
Name	sulfonato-thiacalix[4]arene
Formula	C₂₄ H₁₆ O₁₆ S₈
Molecular Weight	816.894
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	Oc1c2Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc2c(c1sc3cc(cc(c3O)sc4cc(cc(c4O)sc5cc(cc(c5O)s2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C24H16O16S8/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey	InChI	1.06	RUNCKYHXTXCYJH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	9962907
ChEMBL	CHEMBL1092712
CCDC/CSD	XIGNAD, BIZSOT, VULHAM, XIFBET
COD	2218560, 1503674, 4509768

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.