JKK

2-[(3-chlorobenzyl)amino]ethanesulfonic acid

Created:	2012-06-29
Last modified:	2012-10-26

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2 entries where JKK 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 JKK

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Chemical Component Summary
Name	2-[(3-chlorobenzyl)amino]ethanesulfonic acid
Systematic Name (OpenEye OEToolkits)	2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
Formula	C₉ H₁₂ Cl N O₃ S
Molecular Weight	249.714
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(ccc1)CNCCS(=O)(=O)O
SMILES	CACTVS	3.370	O[S](=O)(=O)CCNCc1cccc(Cl)c1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)CNCCS(=O)(=O)O
Canonical SMILES	CACTVS	3.370	O[S](=O)(=O)CCNCc1cccc(Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)CNCCS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C9H12ClNO3S/c10-9-3-1-2-8(6-9)7-11-4-5-15(12,13)14/h1-3,6,11H,4-5,7H2,(H,12,13,14)
InChIKey	InChI	1.03	YIFAENIIGITJQU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72200945, 18439273

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