A1AET

3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid

Created:	2024-02-15
Last modified:	2025-04-30

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1 entries where A1AET is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of A1AET

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Chemical Component Summary
Name	3-(fluorosulfonyl)-5-[(2-oxo-2H-1-benzopyran-3-yl)carbamoyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-fluorosulfonyl-5-[(2-oxidanylidenechromen-3-yl)carbamoyl]benzoic acid
Formula	C₁₇ H₁₀ F N O₇ S
Molecular Weight	391.327
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(cc(c1)S(F)(=O)=O)C(=O)NC1=Cc2ccccc2OC1=O
SMILES	CACTVS	3.385	OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=C(C(=O)O2)NC(=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(cc(c1)[S](F)(=O)=O)C(=O)NC2=Cc3ccccc3OC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C=C(C(=O)O2)NC(=O)c3cc(cc(c3)S(=O)(=O)F)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H10FNO7S/c18-27(24,25)12-6-10(5-11(7-12)16(21)22)15(20)19-13-8-9-3-1-2-4-14(9)26-17(13)23/h1-8H,(H,19,20)(H,21,22)
InChIKey	InChI	1.06	ZLPZLUGTNNAOMA-UHFFFAOYSA-N

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.