S68

endosulfan

Created: 2020-11-10
Last modified:  2021-01-13

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Chemical Details

Formal Charge0
Atom Count25
Chiral Atom Count5
Bond Count27
Aromatic Bond Count0
2D diagram of S68
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Chemical Component Summary

Nameendosulfan
Synonyms6,7,8,9,10,10-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$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
Systematic Name (OpenEye OEToolkits)(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
FormulaC9 H6 Cl6 O3 S
Molecular Weight406.925
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385ClC1=C(Cl)[C]2(Cl)[CH]3CO[S](=O)OC[CH]3[C]1(Cl)C2(Cl)Cl
SMILESOpenEye OEToolkits2.0.7C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Canonical SMILESCACTVS3.385 ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl
Canonical SMILESOpenEye OEToolkits2.0.7 C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
InChIInChI1.03 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+
InChIKeyInChI1.03 RDYMFSUJUZBWLH-BEJSPLBDSA-N

Related Resource References

Resource NameReference
CCDC/CSD ENSULF02, ENSULF03, ENSULF, ENSULF01