[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate

C22H12N2O10S2 — CID 87733781

IUPAC[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccccc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H12N2O10S2/c25-19-15-11-17-18(22(28)24(21(17)27)34-36(31,32)14-9-5-2-6-10-14)12-16(15)20(26)23(19)33-35(29,30)13-7-3-1-4-8-13/h1-12H
InChIKeyQRIPEUXWQPLKET-UHFFFAOYSA-N
MW528.48 g/mol
LogP-0.45
Rot. Bonds6

About [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate

[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate (PubChem CID 87733781) has the molecular formula C22H12N2O10S2 and a molecular weight of 528.48 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
PubChem CID87733781
Molecular FormulaC22H12N2O10S2
Molecular Weight528.48 g/mol
Exact Mass527.99
IUPAC Name[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccccc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H12N2O10S2/c25-19-15-11-17-18(22(28)24(21(17)27)34-36(31,32)14-9-5-2-6-10-14)12-16(15)20(26)23(19)33-35(29,30)13-7-3-1-4-8-13/h1-12H
InChIKeyQRIPEUXWQPLKET-UHFFFAOYSA-N
XLogP-0.45
TPSA164.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate?
The IUPAC name of [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate (CID 87733781) is [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate.
What is the SMILES notation for [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate?
The canonical SMILES for [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccccc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate?
The InChIKey is QRIPEUXWQPLKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O10S2/c25-19-15-11-17-18(22(28)24(21(17)27)34-36(31,32)14-9-5-2-6-10-14)12-16(15)20(26)23(19)33-35(29,30)13-7-3-1-4-8-13/h1-12H.
What are the key properties of [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate?
[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate has a molecular weight of 528.48 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate is sourced from PubChem (CID 87733781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).