tributyl(trifluoromethylsulfonyloxy)phosphanium

C13H27F3O3PS+ — CID 87465902

IUPACtributyl(trifluoromethylsulfonyloxy)phosphanium
SMILESCCCC[P+](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H27F3O3PS/c1-4-7-10-20(11-8-5-2,12-9-6-3)19-21(17,18)13(14,15)16/h4-12H2,1-3H3/q+1
InChIKeyNBNMOLIYHPPGRJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP5.19
Rot. Bonds11

About tributyl(trifluoromethylsulfonyloxy)phosphanium

tributyl(trifluoromethylsulfonyloxy)phosphanium (PubChem CID 87465902) has the molecular formula C13H27F3O3PS+ and a molecular weight of 351.39 g/mol. Its IUPAC name is tributyl(trifluoromethylsulfonyloxy)phosphanium.

Molecular Properties

Compound Nametributyl(trifluoromethylsulfonyloxy)phosphanium
PubChem CID87465902
Molecular FormulaC13H27F3O3PS+
Molecular Weight351.39 g/mol
Exact Mass351.14
IUPAC Nametributyl(trifluoromethylsulfonyloxy)phosphanium
SMILESCCCC[P+](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H27F3O3PS/c1-4-7-10-20(11-8-5-2,12-9-6-3)19-21(17,18)13(14,15)16/h4-12H2,1-3H3/q+1
InChIKeyNBNMOLIYHPPGRJ-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethylsulfonyloxy)heptan-2-yl trifluoromethanesulfonate
CID 89439711
1-fluorononyl trifluoromethanesulfonate
CID 122369701
amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
CID 174815242
azane;tributyl(methyl)phosphanium;trifluoromethanesulfonic acid
CID 174524240
tetrakis(trifluoromethylsulfonyloxy)boranuide;trimethyl(1-trimethylsilyloctan-4-yloxy)silane
CID 10079373
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
bis(trifluoromethylsulfonyl)azanide;tetrabutylphosphanium
CID 158388046
[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87223937
tributyl(octyl)phosphanium;trifluoromethanesulfonate
CID 87573485
dibutylphosphanyl trifluoromethanesulfonate;silver
CID 174435090
tributyl(dodecyl)phosphanium;trifluoromethanesulfonate
CID 87119491
2-sulfohexanoic acid
CID 71380963

Frequently Asked Questions

What is the IUPAC name of tributyl(trifluoromethylsulfonyloxy)phosphanium?
The IUPAC name of tributyl(trifluoromethylsulfonyloxy)phosphanium (CID 87465902) is tributyl(trifluoromethylsulfonyloxy)phosphanium.
What is the SMILES notation for tributyl(trifluoromethylsulfonyloxy)phosphanium?
The canonical SMILES for tributyl(trifluoromethylsulfonyloxy)phosphanium is CCCC[P+](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tributyl(trifluoromethylsulfonyloxy)phosphanium?
The InChIKey is NBNMOLIYHPPGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3O3PS/c1-4-7-10-20(11-8-5-2,12-9-6-3)19-21(17,18)13(14,15)16/h4-12H2,1-3H3/q+1.
What are the key properties of tributyl(trifluoromethylsulfonyloxy)phosphanium?
tributyl(trifluoromethylsulfonyloxy)phosphanium has a molecular weight of 351.39 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(trifluoromethylsulfonyloxy)phosphanium is sourced from PubChem (CID 87465902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).