tributyl(octyl)phosphanium;trifluoromethanesulfonate

C21H44F3O3PS — CID 87573485

IUPACtributyl(octyl)phosphanium;trifluoromethanesulfonate
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H44P.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyVMZLQPJNEYIRNC-UHFFFAOYSA-M
MW464.62 g/mol
LogP7.82
Rot. Bonds16

About tributyl(octyl)phosphanium;trifluoromethanesulfonate

tributyl(octyl)phosphanium;trifluoromethanesulfonate (PubChem CID 87573485) has the molecular formula C21H44F3O3PS and a molecular weight of 464.62 g/mol. Its IUPAC name is tributyl(octyl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributyl(octyl)phosphanium;trifluoromethanesulfonate
PubChem CID87573485
Molecular FormulaC21H44F3O3PS
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Nametributyl(octyl)phosphanium;trifluoromethanesulfonate
SMILESCCCCCCCC[P+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H44P.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyVMZLQPJNEYIRNC-UHFFFAOYSA-M
XLogP7.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 57.82
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate
CID 162622238
4-trioctylphosphaniumylbutane-1-sulfonate
CID 172738171
butane-1-sulfonate;trihexyl(tetradecyl)phosphanium
CID 122436788
tributyl(tridecyl)phosphanium
CID 87194469
butyl(triheptyl)phosphanium
CID 87777247
tributyl(icosyl)phosphanium
CID 23086982
tetrabutylphosphanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 162396600
bis(trifluoromethylsulfonyl)azanide;tetrabutylphosphanium
CID 158388046
tetrabutylphosphanium;2,2,2-trifluoroacetate
CID 87558348

Frequently Asked Questions

What is the IUPAC name of tributyl(octyl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of tributyl(octyl)phosphanium;trifluoromethanesulfonate (CID 87573485) is tributyl(octyl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for tributyl(octyl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for tributyl(octyl)phosphanium;trifluoromethanesulfonate is CCCCCCCC[P+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tributyl(octyl)phosphanium;trifluoromethanesulfonate?
The InChIKey is VMZLQPJNEYIRNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44P.CHF3O3S/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;2-1(3,4)8(5,6)7/h5-20H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tributyl(octyl)phosphanium;trifluoromethanesulfonate?
tributyl(octyl)phosphanium;trifluoromethanesulfonate has a molecular weight of 464.62 g/mol, XLogP of 7.82, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(octyl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 87573485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).