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

C35H26F4N2O14S2 — CID 58288739

IUPAC[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1
InChIInChI=1S/C35H26F4N2O14S2/c1-33(2,19-3-7-21(8-4-19)52-23-11-13-25-27(15-23)31(46)40(29(25)44)54-56(48,49)34(36,37)17-42)20-5-9-22(10-6-20)53-24-12-14-26-28(16-24)32(47)41(30(26)45)55-57(50,51)35(38,39)18-43/h3-16,42-43H,17-18H2,1-2H3
InChIKeyOZKDQLSCQNMPOV-UHFFFAOYSA-N
MW838.72 g/mol
LogP4.48
Rot. Bonds14

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

[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate (PubChem CID 58288739) has the molecular formula C35H26F4N2O14S2 and a molecular weight of 838.72 g/mol. Its IUPAC name is [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate.

Molecular Properties

Compound Name[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate
PubChem CID58288739
Molecular FormulaC35H26F4N2O14S2
Molecular Weight838.72 g/mol
Exact Mass838.08
IUPAC Name[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1
InChIInChI=1S/C35H26F4N2O14S2/c1-33(2,19-3-7-21(8-4-19)52-23-11-13-25-27(15-23)31(46)40(29(25)44)54-56(48,49)34(36,37)17-42)20-5-9-22(10-6-20)53-24-12-14-26-28(16-24)32(47)41(30(26)45)55-57(50,51)35(38,39)18-43/h3-16,42-43H,17-18H2,1-2H3
InChIKeyOZKDQLSCQNMPOV-UHFFFAOYSA-N
XLogP4.48
TPSA220.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.72
LogP ≤ 54.48
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-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate?
The IUPAC name of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate (CID 58288739) is [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate.
What is the SMILES notation for [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate?
The canonical SMILES for [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)N(OS(=O)(=O)C(F)(F)CO)C3=O)cc1.
What is the InChIKey of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate?
The InChIKey is OZKDQLSCQNMPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F4N2O14S2/c1-33(2,19-3-7-21(8-4-19)52-23-11-13-25-27(15-23)31(46)40(29(25)44)54-56(48,49)34(36,37)17-42)20-5-9-22(10-6-20)53-24-12-14-26-28(16-24)32(47)41(30(26)45)55-57(50,51)35(38,39)18-43/h3-16,42-43H,17-18H2,1-2H3.
What are the key properties of [5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate?
[5-[4-[2-[4-[2-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate has a molecular weight of 838.72 g/mol, XLogP of 4.48, 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-(1,1-difluoro-2-hydroxyethyl)sulfonyloxy-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl] 1,1-difluoro-2-hydroxyethanesulfonate is sourced from PubChem (CID 58288739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).