84O

methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate

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

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1 entries where 84O 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	6

2D diagram of 84O

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Chemical Component Summary
Name	methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Systematic Name (OpenEye OEToolkits)	methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Formula	C₁₄ H₁₈ Cl N O₄ S₂
Molecular Weight	363.88
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
Canonical SMILES	CACTVS	3.385	COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
InChI	InChI	1.06	InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
InChIKey	InChI	1.06	PURDMVQHUYFOQM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	126508224

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