5J5

2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid

Created:	2015-09-29
Last modified:	2016-10-12

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2 entries where 5J5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

2D diagram of 5J5

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Chemical Component Summary
Name	2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
Systematic Name (OpenEye OEToolkits)	2-(2-chloranylethanoylamino)-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid
Formula	C₁₄ H₁₂ Cl N₃ O₇ S₂
Molecular Weight	433.844
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OS(c2cc(\N=N\c1ccc(S(=O)(=O)O)cc1)ccc2NC(=O)CCl)(=O)=O
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C14H12ClN3O7S2/c15-8-14(19)16-12-6-3-10(7-13(12)27(23,24)25)18-17-9-1-4-11(5-2-9)26(20,21)22/h1-7H,8H2,(H,16,19)(H,20,21,22)(H,23,24,25)/b18-17+
InChIKey	InChI	1.03	VKZZMWQUZNYGMS-ISLYRVAYSA-N

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