[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate

C24H22N2O12S2 — CID 87733782

IUPAC[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)C3CC4C(=O)N(OS(=O)(=O)c5ccc(OC)cc5)C(=O)C4CC3C2=O)cc1
InChIInChI=1S/C24H22N2O12S2/c1-35-13-3-7-15(8-4-13)39(31,32)37-25-21(27)17-11-19-20(12-18(17)22(25)28)24(30)26(23(19)29)38-40(33,34)16-9-5-14(36-2)6-10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyWLZOXFGTBUBQPH-UHFFFAOYSA-N
MW594.58 g/mol
LogP0.64
Rot. Bonds8

About [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate

[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate (PubChem CID 87733782) has the molecular formula C24H22N2O12S2 and a molecular weight of 594.58 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
PubChem CID87733782
Molecular FormulaC24H22N2O12S2
Molecular Weight594.58 g/mol
Exact Mass594.06
IUPAC Name[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)C3CC4C(=O)N(OS(=O)(=O)c5ccc(OC)cc5)C(=O)C4CC3C2=O)cc1
InChIInChI=1S/C24H22N2O12S2/c1-35-13-3-7-15(8-4-13)39(31,32)37-25-21(27)17-11-19-20(12-18(17)22(25)28)24(30)26(23(19)29)38-40(33,34)16-9-5-14(36-2)6-10-16/h3-10,17-20H,11-12H2,1-2H3
InChIKeyWLZOXFGTBUBQPH-UHFFFAOYSA-N
XLogP0.64
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate (CID 87733782) is [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)C3CC4C(=O)N(OS(=O)(=O)c5ccc(OC)cc5)C(=O)C4CC3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate?
The InChIKey is WLZOXFGTBUBQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O12S2/c1-35-13-3-7-15(8-4-13)39(31,32)37-25-21(27)17-11-19-20(12-18(17)22(25)28)24(30)26(23(19)29)38-40(33,34)16-9-5-14(36-2)6-10-16/h3-10,17-20H,11-12H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate?
[2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate has a molecular weight of 594.58 g/mol, XLogP of 0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 87733782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).