(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate

C26H27F3NO4PS — CID 11226451

IUPAC(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H27NOP.CHF3O3S/c27-25(26-19-11-4-12-20-26)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18H,4,11-12,19-21H2;(H,5,6,7)/q+1;/p-1
InChIKeyXASCXMARGBBNRS-UHFFFAOYSA-M
MW537.54 g/mol
LogP4.04
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate

(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11226451) has the molecular formula C26H27F3NO4PS and a molecular weight of 537.54 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11226451
Molecular FormulaC26H27F3NO4PS
Molecular Weight537.54 g/mol
Exact Mass537.14
IUPAC Name(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H27NOP.CHF3O3S/c27-25(26-19-11-4-12-20-26)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18H,4,11-12,19-21H2;(H,5,6,7)/q+1;/p-1
InChIKeyXASCXMARGBBNRS-UHFFFAOYSA-M
XLogP4.04
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-Oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium;bromide
CID 22403607
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide
CID 88410802
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139787048
4,4,4-Trifluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)butane-1,3-dione
CID 10972915
(2-Morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226482
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11295642
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11341452
[2-[Di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11786199
[2-Oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium
CID 22403608
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium
CID 88410803
(2-Oxo-2-piperidin-1-ylethyl)-triphenylphosphanium chloride
CID 10410076
Piperidinocarbonylmethylenetriphenylphosphorane
CID 11153426

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate (CID 11226451) is (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is XASCXMARGBBNRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27NOP.CHF3O3S/c27-25(26-19-11-4-12-20-26)21-28(22-13-5-1-6-14-22,23-15-7-2-8-16-23)24-17-9-3-10-18-24;2-1(3,4)8(5,6)7/h1-3,5-10,13-18H,4,11-12,19-21H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate?
(2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 537.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11226451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).