[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate

C25H24F4NO4PS — CID 11214855

IUPAC[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESF/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H24FNOP.CHF3O3S/c25-24(26-16-18-27-19-17-26)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/h1-15,20H,16-19H2;(H,5,6,7)/q+1;/p-1/b24-20+;
InChIKeyDKJHGEGYNAOXBN-UUTNPJQJSA-M
MW541.50 g/mol
LogP4.13
Rot. Bonds5

About [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate

[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11214855) has the molecular formula C25H24F4NO4PS and a molecular weight of 541.50 g/mol. Its IUPAC name is [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11214855
Molecular FormulaC25H24F4NO4PS
Molecular Weight541.50 g/mol
Exact Mass541.11
IUPAC Name[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESF/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H24FNOP.CHF3O3S/c25-24(26-16-18-27-19-17-26)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/h1-15,20H,16-19H2;(H,5,6,7)/q+1;/p-1/b24-20+;
InChIKeyDKJHGEGYNAOXBN-UUTNPJQJSA-M
XLogP4.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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

[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium
CID 11214856
(2-Morpholin-4-yl-2-oxoethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226482
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11295642
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11432506

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11214855) is [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate is F/C(=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1)N1CCOCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is DKJHGEGYNAOXBN-UUTNPJQJSA-M. The full InChI is InChI=1S/C24H24FNOP.CHF3O3S/c25-24(26-16-18-27-19-17-26)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/h1-15,20H,16-19H2;(H,5,6,7)/q+1;/p-1/b24-20+;.
What are the key properties of [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
[(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 541.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-fluoro-2-morpholin-4-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11214855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).