84I

methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate

Created:	2021-10-01
Last modified:	2022-08-22

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1 entries where 84I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	12

2D diagram of 84I

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Chemical Component Summary
Name	methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
Systematic Name (OpenEye OEToolkits)	methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
Formula	C₁₆ H₁₆ Cl N O₄ S₂
Molecular Weight	385.886
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1Cl)SCCc2ccccc2)S(=O)(=O)N
InChI	InChI	1.06	InChI=1S/C16H16ClNO4S2/c1-22-16(19)12-9-15(24(18,20)21)14(10-13(12)17)23-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,18,20,21)
InChIKey	InChI	1.06	KICJCRSMGGMWMV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162394492

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