A1IEL

methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate

Created:	2024-06-13
Last modified:	2025-06-25

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2 entries where A1IEL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of A1IEL

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Chemical Component Summary
Name	methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-(phenylmethylsulfanyl)-3-sulfamoyl-benzoate
Formula	C₁₅ H₁₅ N O₄ S₂
Molecular Weight	337.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(SCc2ccccc2)c(c1)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SCc2ccccc2
InChI	InChI	1.06	InChI=1S/C15H15NO4S2/c1-20-15(17)12-7-8-13(14(9-12)22(16,18)19)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,18,19)
InChIKey	InChI	1.06	CXBXZNMRTZQGLF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	175679060

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