A1A40

(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

Created:	2024-09-06
Last modified:	2024-11-27

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1 entries where A1A40 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	16

2D diagram of A1A40

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Chemical Component Summary
Name	(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	6-fluoranyl-3-[2,4,5-tris(fluoranyl)-3-methoxy-phenyl]-1-benzothiophene-2-carboxylic acid
Formula	C₁₆ H₈ F₄ O₃ S
Molecular Weight	356.292
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F)c(OC)c1F
SMILES	CACTVS	3.385	COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F
Canonical SMILES	CACTVS	3.385	COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F
InChI	InChI	1.06	InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)
InChIKey	InChI	1.06	FXLDAQFHCAENIV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168780899

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