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

C26H20N2O14S2 — CID 87735210

IUPAC[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OS(=O)(=O)c5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC
InChIInChI=1S/C26H20N2O14S2/c1-37-19-7-5-13(9-21(19)39-3)43(33,34)41-27-23(29)15-11-17-18(12-16(15)24(27)30)26(32)28(25(17)31)42-44(35,36)14-6-8-20(38-2)22(10-14)40-4/h5-12H,1-4H3
InChIKeyCDRXFSXXXYFGNS-UHFFFAOYSA-N
MW648.58 g/mol
LogP-0.42
Rot. Bonds10

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

[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate (PubChem CID 87735210) has the molecular formula C26H20N2O14S2 and a molecular weight of 648.58 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate
PubChem CID87735210
Molecular FormulaC26H20N2O14S2
Molecular Weight648.58 g/mol
Exact Mass648.04
IUPAC Name[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OS(=O)(=O)c5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC
InChIInChI=1S/C26H20N2O14S2/c1-37-19-7-5-13(9-21(19)39-3)43(33,34)41-27-23(29)15-11-17-18(12-16(15)24(27)30)26(32)28(25(17)31)42-44(35,36)14-6-8-20(38-2)22(10-14)40-4/h5-12H,1-4H3
InChIKeyCDRXFSXXXYFGNS-UHFFFAOYSA-N
XLogP-0.42
TPSA201.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate with MolForge

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Related Compounds

2-(1,3-Dioxoisoindolin-2-yl)ethyl 3,4-dimethoxybenzenesulfonate
CID 2133599
[5-[1,1,1,3,3,3-Hexafluoro-2-[2-(4-methoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl] 4-methoxybenzenesulfonate
CID 87580949
[5-[2-[2-(3,4-Dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
CID 87581605
[5-[2-[1,3-Dioxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 87581667
[5-[2-[1,3-Dioxo-2-(2,4,6-trifluoro-3-methoxyphenyl)sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 2,4,6-trifluoro-3-methoxybenzenesulfonate
CID 87734263
[1,3,5,7-Tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 87734906
1,3-Dioxoisoindolin-2-yl 3,4-dimethoxybenzenesulfonate
CID 2133598
(1,3-Dioxobenzo[de]isoquinolin-2-yl) 3,4-dimethoxybenzenesulfonate
CID 2133596
2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 19689656
[5-[2-(3,4-Dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
CID 23023009
3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide
CID 54436123
(6-Hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfonylphenoxy]benzenesulfonate
CID 58282172

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate (CID 87735210) is [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OS(=O)(=O)c5ccc(OC)c(OC)c5)c(=O)c4cc3c2=O)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate?
The InChIKey is CDRXFSXXXYFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O14S2/c1-37-19-7-5-13(9-21(19)39-3)43(33,34)41-27-23(29)15-11-17-18(12-16(15)24(27)30)26(32)28(25(17)31)42-44(35,36)14-6-8-20(38-2)22(10-14)40-4/h5-12H,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate?
[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate has a molecular weight of 648.58 g/mol, XLogP of -0.42, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 87735210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).