tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate

C16H34F3O4PS — CID 162622238

IUPACtributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate
SMILESCCCC[P+](CCCC)(CCCC)CCOC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H34OP.CHF3O3S/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16-4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWGWBWBUOOQVMGQ-UHFFFAOYSA-M
MW410.48 g/mol
LogP5.10
Rot. Bonds12

About tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate

tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate (PubChem CID 162622238) has the molecular formula C16H34F3O4PS and a molecular weight of 410.48 g/mol. Its IUPAC name is tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nametributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate
PubChem CID162622238
Molecular FormulaC16H34F3O4PS
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Nametributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate
SMILESCCCC[P+](CCCC)(CCCC)CCOC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H34OP.CHF3O3S/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16-4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyWGWBWBUOOQVMGQ-UHFFFAOYSA-M
XLogP5.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
tributyl(2-methoxyethyl)phosphanium
CID 25047739
trihexyl(2-methoxyethyl)phosphanium
CID 87077620
2-methoxyethyl(trioctyl)phosphanium
CID 87697312
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
bis(trifluoromethylsulfonyl)azanide;tributyl(methoxymethyl)phosphanium
CID 158418130
tetrabutylphosphanium;2,2,2-trifluoroacetate
CID 87558348
diethyl(2-methoxyethyl)sulfanium;trifluoromethanesulfonate
CID 157442403
methanesulfonate;tributyl(octyl)phosphanium
CID 87573493
methanesulfonate;tributyl(hexadecyl)phosphanium
CID 86070660

Frequently Asked Questions

What is the IUPAC name of tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate?
The IUPAC name of tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate (CID 162622238) is tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate.
What is the SMILES notation for tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate?
The canonical SMILES for tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate is CCCC[P+](CCCC)(CCCC)CCOC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate?
The InChIKey is WGWBWBUOOQVMGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34OP.CHF3O3S/c1-5-8-12-17(13-9-6-2,14-10-7-3)15-11-16-4;2-1(3,4)8(5,6)7/h5-15H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate?
tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate has a molecular weight of 410.48 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(2-methoxyethyl)phosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 162622238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).