benzyl(triphenyl)phosphanium;fluoro butanoate

C29H29FO2P+ — CID 87986174

IUPACbenzyl(triphenyl)phosphanium;fluoro butanoate
SMILESCCCC(=O)OF.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C4H7FO2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4(6)7-5/h1-20H,21H2;2-3H2,1H3/q+1;
InChIKeyKYSBAORYRKDFHL-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.39
Rot. Bonds7

About benzyl(triphenyl)phosphanium;fluoro butanoate

benzyl(triphenyl)phosphanium;fluoro butanoate (PubChem CID 87986174) has the molecular formula C29H29FO2P+ and a molecular weight of 459.52 g/mol. Its IUPAC name is benzyl(triphenyl)phosphanium;fluoro butanoate.

Molecular Properties

Compound Namebenzyl(triphenyl)phosphanium;fluoro butanoate
PubChem CID87986174
Molecular FormulaC29H29FO2P+
Molecular Weight459.52 g/mol
Exact Mass459.19
IUPAC Namebenzyl(triphenyl)phosphanium;fluoro butanoate
SMILESCCCC(=O)OF.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22P.C4H7FO2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4(6)7-5/h1-20H,21H2;2-3H2,1H3/q+1;
InChIKeyKYSBAORYRKDFHL-UHFFFAOYSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl(triphenyl)phosphanium;fluoro butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl(triphenyl)phosphanium;octadecanoate
CID 22595223
bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
butanoyloxy(triphenyl)phosphanium
CID 57167471
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
fluoro 5-methyl-6-phenylhexanoate
CID 174615572
(4-acetyloxyphenyl)methyl-triphenylphosphanium
CID 71340260
(4-butoxyphenyl)methyl-triphenylphosphanium acetate
CID 87191199
2-oxopentyl(triphenyl)phosphanium
CID 20542903
[3-(2-methoxy-2-oxoethyl)phenyl]methyl-triphenylphosphanium bromide
CID 88721522

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)phosphanium;fluoro butanoate?
The IUPAC name of benzyl(triphenyl)phosphanium;fluoro butanoate (CID 87986174) is benzyl(triphenyl)phosphanium;fluoro butanoate.
What is the SMILES notation for benzyl(triphenyl)phosphanium;fluoro butanoate?
The canonical SMILES for benzyl(triphenyl)phosphanium;fluoro butanoate is CCCC(=O)OF.c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)phosphanium;fluoro butanoate?
The InChIKey is KYSBAORYRKDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22P.C4H7FO2/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-2-3-4(6)7-5/h1-20H,21H2;2-3H2,1H3/q+1;.
What are the key properties of benzyl(triphenyl)phosphanium;fluoro butanoate?
benzyl(triphenyl)phosphanium;fluoro butanoate has a molecular weight of 459.52 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)phosphanium;fluoro butanoate is sourced from PubChem (CID 87986174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).