[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate

C14H12F6N2O10S2 — CID 90841167

IUPAC[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)CC(F)(F)F)c1O)C2
InChIInChI=1S/C14H12F6N2O10S2/c15-13(16,17)3-33(27,28)31-21-9(23)5-1-6-8(2-7(5)11(21)25)12(26)22(10(6)24)32-34(29,30)4-14(18,19)20/h23-26H,1-4H2
InChIKeySMQWGQGMMZWYKG-UHFFFAOYSA-N
MW546.38 g/mol
LogP0.25
Rot. Bonds6

About [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate

[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate (PubChem CID 90841167) has the molecular formula C14H12F6N2O10S2 and a molecular weight of 546.38 g/mol. Its IUPAC name is [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
PubChem CID90841167
Molecular FormulaC14H12F6N2O10S2
Molecular Weight546.38 g/mol
Exact Mass545.98
IUPAC Name[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)CC(F)(F)F)c1O)C2
InChIInChI=1S/C14H12F6N2O10S2/c15-13(16,17)3-33(27,28)31-21-9(23)5-1-6-8(2-7(5)11(21)25)12(26)22(10(6)24)32-34(29,30)4-14(18,19)20/h23-26H,1-4H2
InChIKeySMQWGQGMMZWYKG-UHFFFAOYSA-N
XLogP0.25
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate (CID 90841167) is [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)CC(F)(F)F)c1O)C2.
What is the InChIKey of [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is SMQWGQGMMZWYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N2O10S2/c15-13(16,17)3-33(27,28)31-21-9(23)5-1-6-8(2-7(5)11(21)25)12(26)22(10(6)24)32-34(29,30)4-14(18,19)20/h23-26H,1-4H2.
What are the key properties of [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
[1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 546.38 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 90841167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).