[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate

C25H27F3NO4PS — CID 11341452

IUPAC[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN(CC)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27NOP.CHF3O3S/c1-3-25(4-2)24(26)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-19H,3-4,20H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHTCAHJGEZROAAY-UHFFFAOYSA-M
MW525.53 g/mol
LogP3.90
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate

[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11341452) has the molecular formula C25H27F3NO4PS and a molecular weight of 525.53 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11341452
Molecular FormulaC25H27F3NO4PS
Molecular Weight525.53 g/mol
Exact Mass525.14
IUPAC Name[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCCN(CC)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H27NOP.CHF3O3S/c1-3-25(4-2)24(26)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-19H,3-4,20H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyHTCAHJGEZROAAY-UHFFFAOYSA-M
XLogP3.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 53.90
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

2,2,2-trifluoro-N-[2-oxopropyl(triphenyl)-lambda5-phosphanyl]-N-propylacetamide
CID 153873531
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium bromide
CID 85687272
2-[bromo(triphenyl)-lambda5-phosphanyl]-N,N-diethylacetamide
CID 134872013
(2-Oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226451
(2-Morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226482
CID 11318421
CID 11318421
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11432506
[2-[Di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11786199
[Di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
CID 23231879
N,N-Diethyl-2-(triphenylphosphoranylidene)acetamide
CID 12848580
N,N-dipropyl-2-(triphenyl-lambda5-phosphanylidene)acetamide
CID 19906194
[2-(Diethylamino)-2-oxoethyl]-triphenylphosphanium
CID 11341453

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11341452) is [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate is CCN(CC)C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is HTCAHJGEZROAAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27NOP.CHF3O3S/c1-3-25(4-2)24(26)20-27(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23;2-1(3,4)8(5,6)7/h5-19H,3-4,20H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate?
[2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 525.53 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11341452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).