methanesulfonate;tributyl(octyl)phosphanium

C21H47O3PS — CID 87573493

IUPACmethanesulfonate;tributyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C20H44P.CH4O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCPMLBQJUWMIFBX-UHFFFAOYSA-M
MW410.65 g/mol
LogP6.93
Rot. Bonds16

About methanesulfonate;tributyl(octyl)phosphanium

methanesulfonate;tributyl(octyl)phosphanium (PubChem CID 87573493) has the molecular formula C21H47O3PS and a molecular weight of 410.65 g/mol. Its IUPAC name is methanesulfonate;tributyl(octyl)phosphanium.

Molecular Properties

Compound Namemethanesulfonate;tributyl(octyl)phosphanium
PubChem CID87573493
Molecular FormulaC21H47O3PS
Molecular Weight410.65 g/mol
Exact Mass410.30
IUPAC Namemethanesulfonate;tributyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-]
InChIInChI=1S/C20H44P.CH4O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyCPMLBQJUWMIFBX-UHFFFAOYSA-M
XLogP6.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze methanesulfonate;tributyl(octyl)phosphanium 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

methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
butyl(triheptyl)phosphanium
CID 87777247
tributyl(icosyl)phosphanium
CID 23086982
tributyl(tridecyl)phosphanium
CID 87194469
azane;tributyl(hexadecyl)phosphanium
CID 172712894
dibutyl(didecyl)phosphanium chloride
CID 87777295
tributyl(tetradecyl)phosphanium;hydrochloride
CID 174356209
tributyl(pentadecyl)phosphanium bromide
CID 86639781

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;tributyl(octyl)phosphanium?
The IUPAC name of methanesulfonate;tributyl(octyl)phosphanium (CID 87573493) is methanesulfonate;tributyl(octyl)phosphanium.
What is the SMILES notation for methanesulfonate;tributyl(octyl)phosphanium?
The canonical SMILES for methanesulfonate;tributyl(octyl)phosphanium is CCCCCCCC[P+](CCCC)(CCCC)CCCC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;tributyl(octyl)phosphanium?
The InChIKey is CPMLBQJUWMIFBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44P.CH4O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;1-5(2,3)4/h5-20H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;tributyl(octyl)phosphanium?
methanesulfonate;tributyl(octyl)phosphanium has a molecular weight of 410.65 g/mol, XLogP of 6.93, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;tributyl(octyl)phosphanium is sourced from PubChem (CID 87573493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).