[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate

C45H34N2O14S2 — CID 58288792

IUPAC[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1
InChIInChI=1S/C45H34N2O14S2/c1-45(2,29-7-11-31(12-8-29)58-33-15-21-37-39(23-33)43(52)46(41(37)50)60-62(54,55)35-17-3-27(25-48)4-18-35)30-9-13-32(14-10-30)59-34-16-22-38-40(24-34)44(53)47(42(38)51)61-63(56,57)36-19-5-28(26-49)6-20-36/h3-24,48-49H,25-26H2,1-2H3
InChIKeyYHLAWIAAJLMIDD-UHFFFAOYSA-N
MW890.90 g/mol
LogP6.41
Rot. Bonds14

About [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate

[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate (PubChem CID 58288792) has the molecular formula C45H34N2O14S2 and a molecular weight of 890.90 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate
PubChem CID58288792
Molecular FormulaC45H34N2O14S2
Molecular Weight890.90 g/mol
Exact Mass890.15
IUPAC Name[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1
InChIInChI=1S/C45H34N2O14S2/c1-45(2,29-7-11-31(12-8-29)58-33-15-21-37-39(23-33)43(52)46(41(37)50)60-62(54,55)35-17-3-27(25-48)4-18-35)30-9-13-32(14-10-30)59-34-16-22-38-40(24-34)44(53)47(42(38)51)61-63(56,57)36-19-5-28(26-49)6-20-36/h3-24,48-49H,25-26H2,1-2H3
InChIKeyYHLAWIAAJLMIDD-UHFFFAOYSA-N
XLogP6.41
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.90
LogP ≤ 56.41
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-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate?
The IUPAC name of [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate (CID 58288792) is [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate?
The canonical SMILES for [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)c2ccc(CO)cc2)C3=O)cc1.
What is the InChIKey of [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate?
The InChIKey is YHLAWIAAJLMIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O14S2/c1-45(2,29-7-11-31(12-8-29)58-33-15-21-37-39(23-33)43(52)46(41(37)50)60-62(54,55)35-17-3-27(25-48)4-18-35)30-9-13-32(14-10-30)59-34-16-22-38-40(24-34)44(53)47(42(38)51)61-63(56,57)36-19-5-28(26-49)6-20-36/h3-24,48-49H,25-26H2,1-2H3.
What are the key properties of [5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate?
[5-[4-[2-[4-[2-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate has a molecular weight of 890.90 g/mol, XLogP of 6.41, 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-[4-(hydroxymethyl)phenyl]sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 4-(hydroxymethyl)benzenesulfonate is sourced from PubChem (CID 58288792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).