(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate

C26H22BF4O2P — CID 10600883

IUPAC(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H22O2P.BF4/c27-26(28-22-13-5-1-6-14-22)21-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;/q+1;-1
InChIKeyWTEFTVOXHIUBEL-UHFFFAOYSA-N
MW484.24 g/mol
LogP5.89
Rot. Bonds6

About (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate

(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate (PubChem CID 10600883) has the molecular formula C26H22BF4O2P and a molecular weight of 484.24 g/mol. Its IUPAC name is (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate.

Molecular Properties

Compound Name(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
PubChem CID10600883
Molecular FormulaC26H22BF4O2P
Molecular Weight484.24 g/mol
Exact Mass484.14
IUPAC Name(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
SMILESF[B-](F)(F)F.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C26H22O2P.BF4/c27-26(28-22-13-5-1-6-14-22)21-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;/q+1;-1
InChIKeyWTEFTVOXHIUBEL-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.24
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate?
The IUPAC name of (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate (CID 10600883) is (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate.
What is the SMILES notation for (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate?
The canonical SMILES for (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate is F[B-](F)(F)F.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccccc1.
What is the InChIKey of (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate?
The InChIKey is WTEFTVOXHIUBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2P.BF4/c27-26(28-22-13-5-1-6-14-22)21-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;/q+1;-1.
What are the key properties of (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate?
(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate has a molecular weight of 484.24 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate is sourced from PubChem (CID 10600883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).