A1IEM

methyl 4-methylsulfanyl-3-sulfamoyl-benzoate

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

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1 entries where A1IEM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	6

2D diagram of A1IEM

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Chemical Component Summary
Name	methyl 4-methylsulfanyl-3-sulfamoyl-benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-methylsulfanyl-3-sulfamoyl-benzoate
Formula	C₉ H₁₁ N O₄ S₂
Molecular Weight	261.318
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC
Canonical SMILES	CACTVS	3.385	COC(=O)c1ccc(SC)c(c1)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1ccc(c(c1)S(=O)(=O)N)SC
InChI	InChI	1.06	InChI=1S/C9H11NO4S2/c1-14-9(11)6-3-4-7(15-2)8(5-6)16(10,12)13/h3-5H,1-2H3,(H2,10,12,13)
InChIKey	InChI	1.06	IYPAKUHNZKJUGX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	175679062

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