IJ4

2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid

Created:	2012-07-02
Last modified:	2012-10-26

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1 entries where IJ4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

2D diagram of IJ4

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Chemical Component Summary
Name	2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid
Systematic Name (OpenEye OEToolkits)	2-[(4-fluoranyl-3-methyl-phenyl)methylamino]ethanesulfonic acid
Formula	C₁₀ H₁₄ F N O₃ S
Molecular Weight	247.286
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1C)CNCCS(=O)(=O)O
SMILES	CACTVS	3.370	Cc1cc(CNCC[S](O)(=O)=O)ccc1F
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(ccc1F)CNCCS(=O)(=O)O
Canonical SMILES	CACTVS	3.370	Cc1cc(CNCC[S](O)(=O)=O)ccc1F
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(ccc1F)CNCCS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)
InChIKey	InChI	1.03	FDPJRTHZQIQRJH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553110

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