[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate

C35H30N2O14S2 — CID 58288786

IUPAC[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1
InChIInChI=1S/C35H30N2O14S2/c1-35(2,21-3-7-23(8-4-21)48-25-11-13-27-29(19-25)33(42)36(31(27)40)50-52(44,45)17-15-38)22-5-9-24(10-6-22)49-26-12-14-28-30(20-26)34(43)37(32(28)41)51-53(46,47)18-16-39/h3-14,19-20,38-39H,15-18H2,1-2H3
InChIKeyGZUYJIALIYIBOE-UHFFFAOYSA-N
MW766.76 g/mol
LogP3.30
Rot. Bonds14

About [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate

[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate (PubChem CID 58288786) has the molecular formula C35H30N2O14S2 and a molecular weight of 766.76 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate
PubChem CID58288786
Molecular FormulaC35H30N2O14S2
Molecular Weight766.76 g/mol
Exact Mass766.11
IUPAC Name[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1
InChIInChI=1S/C35H30N2O14S2/c1-35(2,21-3-7-23(8-4-21)48-25-11-13-27-29(19-25)33(42)36(31(27)40)50-52(44,45)17-15-38)22-5-9-24(10-6-22)49-26-12-14-28-30(20-26)34(43)37(32(28)41)51-53(46,47)18-16-39/h3-14,19-20,38-39H,15-18H2,1-2H3
InChIKeyGZUYJIALIYIBOE-UHFFFAOYSA-N
XLogP3.30
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.76
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate?
The IUPAC name of [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate (CID 58288786) is [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate?
The canonical SMILES for [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)CCO)C3=O)cc1.
What is the InChIKey of [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate?
The InChIKey is GZUYJIALIYIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O14S2/c1-35(2,21-3-7-23(8-4-21)48-25-11-13-27-29(19-25)33(42)36(31(27)40)50-52(44,45)17-15-38)22-5-9-24(10-6-22)49-26-12-14-28-30(20-26)34(43)37(32(28)41)51-53(46,47)18-16-39/h3-14,19-20,38-39H,15-18H2,1-2H3.
What are the key properties of [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate?
[5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate has a molecular weight of 766.76 g/mol, XLogP of 3.30, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[4-[2-(2-hydroxyethylsulfonyloxy)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 2-hydroxyethanesulfonate is sourced from PubChem (CID 58288786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).