[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate

C22H12N2O12S2 — CID 58288746

IUPAC[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(O)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C22H12N2O12S2/c25-11-1-5-13(6-2-11)37(31,32)35-23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)36-38(33,34)14-7-3-12(26)4-8-14/h1-10,25-26H
InChIKeyXVRNRTFUXHWKJL-UHFFFAOYSA-N
MW560.47 g/mol
LogP-1.04
Rot. Bonds6

About [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate

[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate (PubChem CID 58288746) has the molecular formula C22H12N2O12S2 and a molecular weight of 560.47 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate
PubChem CID58288746
Molecular FormulaC22H12N2O12S2
Molecular Weight560.47 g/mol
Exact Mass559.98
IUPAC Name[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(O)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C22H12N2O12S2/c25-11-1-5-13(6-2-11)37(31,32)35-23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)36-38(33,34)14-7-3-12(26)4-8-14/h1-10,25-26H
InChIKeyXVRNRTFUXHWKJL-UHFFFAOYSA-N
XLogP-1.04
TPSA205.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate?
The IUPAC name of [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate (CID 58288746) is [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate.
What is the SMILES notation for [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate?
The canonical SMILES for [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(O)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate?
The InChIKey is XVRNRTFUXHWKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O12S2/c25-11-1-5-13(6-2-11)37(31,32)35-23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)36-38(33,34)14-7-3-12(26)4-8-14/h1-10,25-26H.
What are the key properties of [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate?
[2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate has a molecular weight of 560.47 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-hydroxybenzenesulfonate is sourced from PubChem (CID 58288746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).