4Z0
Summary
| Name: | (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid |
| Formula: | C9 H6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 226.206 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid |
| OpenEye OEToolkits | 1.9.2 | 2-oxidanylidene-4-thiophen-2-ylcarbonyloxy-but-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(C(=O)O[C@H]=[C@H]C(C(O)=O)=O)sc1 |
| InChI | InChI | 1.03 | InChI=1S/C9H6O5S/c10-6(8(11)12)3-4-14-9(13)7-2-1-5-15-7/h1-5H,(H,11,12)/b4-3+ |
| InChIKey | InChI | 1.03 | UNYKTUMEIDYVEJ-ONEGZZNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C(=O)\C=C\OC(=O)c1sccc1 |
| SMILES | CACTVS | 3.385 | OC(=O)C(=O)C=COC(=O)c1sccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(sc1)C(=O)OC=CC(=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(sc1)C(=O)OC=CC(=O)C(=O)O |
