[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate

C15H11F3N2O7S — CID 168872038

IUPAC[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
SMILESO=C1CCC(N2C(=O)c3ccc(COS(=O)(=O)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C15H11F3N2O7S/c16-15(17,18)28(25,26)27-6-7-1-2-8-9(5-7)14(24)20(13(8)23)10-3-4-11(21)19-12(10)22/h1-2,5,10H,3-4,6H2,(H,19,21,22)
InChIKeyXWFMGLUFGAMGAZ-UHFFFAOYSA-N
MW420.32 g/mol
LogP0.45
Rot. Bonds4

About [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate

[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate (PubChem CID 168872038) has the molecular formula C15H11F3N2O7S and a molecular weight of 420.32 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
PubChem CID168872038
Molecular FormulaC15H11F3N2O7S
Molecular Weight420.32 g/mol
Exact Mass420.02
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
SMILESO=C1CCC(N2C(=O)c3ccc(COS(=O)(=O)C(F)(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C15H11F3N2O7S/c16-15(17,18)28(25,26)27-6-7-1-2-8-9(5-7)14(24)20(13(8)23)10-3-4-11(21)19-12(10)22/h1-2,5,10H,3-4,6H2,(H,19,21,22)
InChIKeyXWFMGLUFGAMGAZ-UHFFFAOYSA-N
XLogP0.45
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872676
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
CID 161284436
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
2-(2,6-dioxopiperidin-3-yl)-5-[[piperidin-4-yl(2,2,2-trifluoroethyl)amino]methyl]isoindole-1,3-dione
CID 167736911
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
5-[(2-tert-butylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167564759
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
5-[[[2,2-difluoro-3-(methylamino)propyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718087
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate (CID 168872038) is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate is O=C1CCC(N2C(=O)c3ccc(COS(=O)(=O)C(F)(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate?
The InChIKey is XWFMGLUFGAMGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O7S/c16-15(17,18)28(25,26)27-6-7-1-2-8-9(5-7)14(24)20(13(8)23)10-3-4-11(21)19-12(10)22/h1-2,5,10H,3-4,6H2,(H,19,21,22).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate?
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate has a molecular weight of 420.32 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 168872038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).