8TW
Summary
| Name: | (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid |
| Formula: | C7 H8 Cl2 O4 S |
| Formal charge: | 0 |
| Formula weight: | 259.107 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1 |
| InChIKey | InChI | 1.03 | CYWQDVFNRSXKKZ-JJYYJPOSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O |
