[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate

C32H24N2O15S2 — CID 23023009

IUPAC[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)cc3C2=O)cc1OC
InChIInChI=1S/C32H24N2O15S2/c1-43-25-11-7-19(15-27(25)45-3)50(39,40)48-33-29(35)21-9-5-17(13-23(21)31(33)37)47-18-6-10-22-24(14-18)32(38)34(30(22)36)49-51(41,42)20-8-12-26(44-2)28(16-20)46-4/h5-16H,1-4H3
InChIKeyALOPGWUKXJIHJT-UHFFFAOYSA-N
MW740.68 g/mol
LogP3.35
Rot. Bonds12

About [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate

[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate (PubChem CID 23023009) has the molecular formula C32H24N2O15S2 and a molecular weight of 740.68 g/mol. Its IUPAC name is [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
PubChem CID23023009
Molecular FormulaC32H24N2O15S2
Molecular Weight740.68 g/mol
Exact Mass740.06
IUPAC Name[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)cc3C2=O)cc1OC
InChIInChI=1S/C32H24N2O15S2/c1-43-25-11-7-19(15-27(25)45-3)50(39,40)48-33-29(35)21-9-5-17(13-23(21)31(33)37)47-18-6-10-22-24(14-18)32(38)34(30(22)36)49-51(41,42)20-8-12-26(44-2)28(16-20)46-4/h5-16H,1-4H3
InChIKeyALOPGWUKXJIHJT-UHFFFAOYSA-N
XLogP3.35
TPSA207.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The IUPAC name of [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate (CID 23023009) is [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(OS(=O)(=O)c4ccc(OC)c(OC)c4)C5=O)cc3C2=O)cc1OC.
What is the InChIKey of [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
The InChIKey is ALOPGWUKXJIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O15S2/c1-43-25-11-7-19(15-27(25)45-3)50(39,40)48-33-29(35)21-9-5-17(13-23(21)31(33)37)47-18-6-10-22-24(14-18)32(38)34(30(22)36)49-51(41,42)20-8-12-26(44-2)28(16-20)46-4/h5-16H,1-4H3.
What are the key properties of [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate?
[5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate has a molecular weight of 740.68 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3,4-dimethoxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl] 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 23023009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).