33B

3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}

Created:2012-02-27
Last modified:  2024-12-10

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count47
Aromatic Bond Count12
2D diagram of 33B

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Chemical Component Summary

Name3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Systematic Name (OpenEye OEToolkits)2-(2-chloranylethanoylamino)-5-[(E)-[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]diazenyl]benzenesulfonic acid
FormulaC16 H14 Cl2 N4 O8 S2
Molecular Weight525.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
SMILESCACTVS3.370O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl
Canonical SMILESCACTVS3.370 O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl
InChIInChI1.03 InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
InChIKeyInChI1.03 XGDZZBFDOAZUPI-QURGRASLSA-N