(4-acetyloxyphenyl)methyl-triphenylphosphanium

C27H24O2P+ — CID 71340260

IUPAC(4-acetyloxyphenyl)methyl-triphenylphosphanium
SMILESCC(=O)Oc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P/c1-22(28)29-24-19-17-23(18-20-24)21-30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,21H2,1H3/q+1
InChIKeySQNHOTWJDMVJQI-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.11
Rot. Bonds6

About (4-acetyloxyphenyl)methyl-triphenylphosphanium

(4-acetyloxyphenyl)methyl-triphenylphosphanium (PubChem CID 71340260) has the molecular formula C27H24O2P+ and a molecular weight of 411.46 g/mol. Its IUPAC name is (4-acetyloxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-acetyloxyphenyl)methyl-triphenylphosphanium
PubChem CID71340260
Molecular FormulaC27H24O2P+
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(4-acetyloxyphenyl)methyl-triphenylphosphanium
SMILESCC(=O)Oc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H24O2P/c1-22(28)29-24-19-17-23(18-20-24)21-30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,21H2,1H3/q+1
InChIKeySQNHOTWJDMVJQI-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl)-ethyl-diphenylphosphanium
CID 129074306
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
(3-acetyloxy-4-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 18789576
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
(4-ethoxyphenyl)methyl-triphenylphosphanium;dihydrochloride
CID 174834857
phenyl acetate;hydroiodide
CID 172788123
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
CID 45104023
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(4-phenoxybutoxy)phenyl]methyl-triphenylphosphanium chloride
CID 23124752
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of (4-acetyloxyphenyl)methyl-triphenylphosphanium (CID 71340260) is (4-acetyloxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-acetyloxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for (4-acetyloxyphenyl)methyl-triphenylphosphanium is CC(=O)Oc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-acetyloxyphenyl)methyl-triphenylphosphanium?
The InChIKey is SQNHOTWJDMVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O2P/c1-22(28)29-24-19-17-23(18-20-24)21-30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20H,21H2,1H3/q+1.
What are the key properties of (4-acetyloxyphenyl)methyl-triphenylphosphanium?
(4-acetyloxyphenyl)methyl-triphenylphosphanium has a molecular weight of 411.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 71340260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).