(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate

C25H25F3NO5PS — CID 11226482

IUPAC(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25NO2P.CHF3O3S/c26-24(25-16-18-27-19-17-25)20-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2-1(3,4)8(5,6)7/h1-15H,16-20H2;(H,5,6,7)/q+1;/p-1
InChIKeyNFHQBCGZZJYPIU-UHFFFAOYSA-M
MW539.51 g/mol
LogP2.89
Rot. Bonds5

About (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate

(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11226482) has the molecular formula C25H25F3NO5PS and a molecular weight of 539.51 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11226482
Molecular FormulaC25H25F3NO5PS
Molecular Weight539.51 g/mol
Exact Mass539.11
IUPAC Name(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25NO2P.CHF3O3S/c26-24(25-16-18-27-19-17-25)20-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2-1(3,4)8(5,6)7/h1-15H,16-20H2;(H,5,6,7)/q+1;/p-1
InChIKeyNFHQBCGZZJYPIU-UHFFFAOYSA-M
XLogP2.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate (CID 11226482) is (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is NFHQBCGZZJYPIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25NO2P.CHF3O3S/c26-24(25-16-18-27-19-17-25)20-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2-1(3,4)8(5,6)7/h1-15H,16-20H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate?
(2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 539.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11226482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).