IAT

[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

Created: 2022-06-24
Last modified:  2023-04-26

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count3
Bond Count62
Aromatic Bond Count23
2D diagram of IAT
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Chemical Component Summary

Name[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Systematic Name (OpenEye OEToolkits)[4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
FormulaC26 H21 N3 O6 S
Molecular Weight503.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O
Canonical SMILESCACTVS3.385 Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O
InChIInChI1.06 InChI=1S/C26H21N3O6S/c30-19-7-1-16(2-8-19)24-22-13-23(26(34-22)25(24)17-3-9-20(31)10-4-17)36(32,33)35-21-11-5-18(6-12-21)29-15-27-14-28-29/h1-12,14-15,22-23,26,30-31H,13H2/t22-,23+,26+/m0/s1
InChIKeyInChI1.06 HPSZQTYGEXTGDY-PPJWLVRDSA-N

Related Resource References

Resource NameReference
PubChem 168007463