33B
Summary
| Name: | 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} |
| Formula: | C16 H14 Cl2 N4 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 525.34 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid} |
| OpenEye OEToolkits | 1.7.6 | 2-(2-chloranylethanoylamino)-5-[(E)-[4-(2-chloranylethanoylamino)-3-sulfo-phenyl]diazenyl]benzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O |
| InChI | InChI | 1.03 | 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+ |
| InChIKey | InChI | 1.03 | XGDZZBFDOAZUPI-QURGRASLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | O[S](=O)(=O)c1cc(ccc1NC(=O)CCl)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1N=Nc2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)S(=O)(=O)O)NC(=O)CCl |
