[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

C43H30N2O14S2 — CID 58288799

IUPAC[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1
InChIInChI=1S/C43H30N2O14S2/c1-43(2,25-3-11-29(12-4-25)56-31-15-21-35-37(23-31)41(50)44(39(35)48)58-60(52,53)33-17-7-27(46)8-18-33)26-5-13-30(14-6-26)57-32-16-22-36-38(24-32)42(51)45(40(36)49)59-61(54,55)34-19-9-28(47)10-20-34/h3-24,46-47H,1-2H3
InChIKeyRDUCYFLDJBHNBT-UHFFFAOYSA-N
MW862.85 g/mol
LogP6.84
Rot. Bonds12

About [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate

[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (PubChem CID 58288799) has the molecular formula C43H30N2O14S2 and a molecular weight of 862.85 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
PubChem CID58288799
Molecular FormulaC43H30N2O14S2
Molecular Weight862.85 g/mol
Exact Mass862.11
IUPAC Name[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1
InChIInChI=1S/C43H30N2O14S2/c1-43(2,25-3-11-29(12-4-25)56-31-15-21-35-37(23-31)41(50)44(39(35)48)58-60(52,53)33-17-7-27(46)8-18-33)26-5-13-30(14-6-26)57-32-16-22-36-38(24-32)42(51)45(40(36)49)59-61(54,55)34-19-9-28(47)10-20-34/h3-24,46-47H,1-2H3
InChIKeyRDUCYFLDJBHNBT-UHFFFAOYSA-N
XLogP6.84
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.85
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The IUPAC name of [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate (CID 58288799) is [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The canonical SMILES for [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(O)cc2)C3=O)cc1.
What is the InChIKey of [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
The InChIKey is RDUCYFLDJBHNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2O14S2/c1-43(2,25-3-11-29(12-4-25)56-31-15-21-35-37(23-31)41(50)44(39(35)48)58-60(52,53)33-17-7-27(46)8-18-33)26-5-13-30(14-6-26)57-32-16-22-36-38(24-32)42(51)45(40(36)49)59-61(54,55)34-19-9-28(47)10-20-34/h3-24,46-47H,1-2H3.
What are the key properties of [5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate?
[5-[4-[2-[4-[2-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate has a molecular weight of 862.85 g/mol, XLogP of 6.84, 12 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-(4-hydroxyphenyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-hydroxybenzenesulfonate is sourced from PubChem (CID 58288799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).