[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate

C14H6F6N2O10S2 — CID 87733871

IUPAC[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)CC(F)(F)F)c(=O)c3cc2c(=O)n1OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C14H6F6N2O10S2/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/h1-2H,3-4H2
InChIKeyZZXAHHVTVGWKLR-UHFFFAOYSA-N
MW540.33 g/mol
LogP-1.45
Rot. Bonds6

About [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate

[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate (PubChem CID 87733871) has the molecular formula C14H6F6N2O10S2 and a molecular weight of 540.33 g/mol. Its IUPAC name is [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
PubChem CID87733871
Molecular FormulaC14H6F6N2O10S2
Molecular Weight540.33 g/mol
Exact Mass539.94
IUPAC Name[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)CC(F)(F)F)c(=O)c3cc2c(=O)n1OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C14H6F6N2O10S2/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/h1-2H,3-4H2
InChIKeyZZXAHHVTVGWKLR-UHFFFAOYSA-N
XLogP-1.45
TPSA164.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.33
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate (CID 87733871) is [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)CC(F)(F)F)c(=O)c3cc2c(=O)n1OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is ZZXAHHVTVGWKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N2O10S2/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/h1-2H,3-4H2.
What are the key properties of [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate?
[1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 540.33 g/mol, XLogP of -1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetraoxo-2-(2,2,2-trifluoroethylsulfonyloxy)pyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 87733871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).