K6H
Summary
| Name: | (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid |
| Synonyms: | 5-CHLOROMUCONOLACTONE |
| Formula: | C6 H5 Cl O4 |
| Formal charge: | 0 |
| Formula weight: | 176.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-chloro[(2R)-5-oxo-2,5-dihydrofuran-2-yl]ethanoic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1OC(C=C1)C(Cl)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1 |
| InChIKey | InChI | 1.03 | KGCZGOVWTWDEQD-WUJLRWPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cl)[CH]1OC(=O)C=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)OC1C(C(=O)O)Cl |
