EYC
Summary
| Name: | 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid} |
| Formula: | C18 H14 Cl2 N2 O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 521.348 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2'-ethyne-1,2-diylbis{5-[(chloroacetyl)amino]benzenesulfonic acid} |
| OpenEye OEToolkits | 1.9.2 | 5-(2-chloranylethanoylamino)-2-[2-[4-(2-chloranylethanoylamino)-2-sulfo-phenyl]ethynyl]benzenesulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCl)Nc2ccc(C#Cc1c(cc(cc1)NC(=O)CCl)S(=O)(=O)O)c(c2)S(O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H14Cl2N2O8S2/c19-9-17(23)21-13-5-3-11(15(7-13)31(25,26)27)1-2-12-4-6-14(22-18(24)10-20)8-16(12)32(28,29)30/h3-8H,9-10H2,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30) |
| InChIKey | InChI | 1.03 | KKVZAHKPXRPKDH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1cc(NC(=O)CCl)ccc1C#Cc2ccc(NC(=O)CCl)cc2[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1NC(=O)CCl)S(=O)(=O)O)C#Cc2ccc(cc2S(=O)(=O)O)NC(=O)CCl |
