S68
Summary
| Name: | endosulfan |
| Synonyms: | 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methanobenzo[e][1,3,2]dioxathiepine 3-oxide (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide |
| Formula: | C9 H6 Cl6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 406.925 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19+ |
| InChIKey | InChI | 1.03 | RDYMFSUJUZBWLH-BEJSPLBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl |
| SMILES | CACTVS | 3.385 | ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
