11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid

C30H41FO3PS+ — CID 86678023

IUPAC11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid
SMILESCS(=O)(=O)O.FCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37FP.CH4O3S/c30-25-17-6-4-2-1-3-5-7-18-26-31(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29;1-5(2,3)4/h8-16,19-24H,1-7,17-18,25-26H2;1H3,(H,2,3,4)/q+1;
InChIKeyKTXUAKYDJNTMSQ-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.96
Rot. Bonds14

About 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid

11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid (PubChem CID 86678023) has the molecular formula C30H41FO3PS+ and a molecular weight of 531.69 g/mol. Its IUPAC name is 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid.

Molecular Properties

Compound Name11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid
PubChem CID86678023
Molecular FormulaC30H41FO3PS+
Molecular Weight531.69 g/mol
Exact Mass531.25
IUPAC Name11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid
SMILESCS(=O)(=O)O.FCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37FP.CH4O3S/c30-25-17-6-4-2-1-3-5-7-18-26-31(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29;1-5(2,3)4/h8-16,19-24H,1-7,17-18,25-26H2;1H3,(H,2,3,4)/q+1;
InChIKeyKTXUAKYDJNTMSQ-UHFFFAOYSA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-fluorobutyl(triphenyl)phosphanium
CID 21187191
methanesulfonate;triphenyl(4-sulfobutyl)phosphanium
CID 87060000
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
hexyl(triphenyl)phosphanium
CID 2724570
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
6-(chloroamino)hexyl-triphenylphosphanium
CID 87551290
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
dodecyl(triphenyl)phosphanium iodide
CID 22245251
dodecyl(triphenyl)phosphanium fluoride
CID 88725542

Frequently Asked Questions

What is the IUPAC name of 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid?
The IUPAC name of 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid (CID 86678023) is 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid.
What is the SMILES notation for 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid?
The canonical SMILES for 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid is CS(=O)(=O)O.FCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid?
The InChIKey is KTXUAKYDJNTMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FP.CH4O3S/c30-25-17-6-4-2-1-3-5-7-18-26-31(27-19-11-8-12-20-27,28-21-13-9-14-22-28)29-23-15-10-16-24-29;1-5(2,3)4/h8-16,19-24H,1-7,17-18,25-26H2;1H3,(H,2,3,4)/q+1;.
What are the key properties of 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid?
11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid has a molecular weight of 531.69 g/mol, XLogP of 6.96, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoroundecyl(triphenyl)phosphanium;methanesulfonic acid is sourced from PubChem (CID 86678023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).