5J5
Summary
| Name: | 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid |
| Formula: | C14 H12 Cl N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 433.844 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid |
| OpenEye OEToolkits | 1.9.2 | 2-(2-chloranylethanoylamino)-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid |
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 |
| 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 |
| SMILES_CANONICAL | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | O[S](=O)(=O)c1ccc(cc1)N=Nc2ccc(NC(=O)CCl)c(c2)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)NC(=O)CCl)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 |
