[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate

C21H44F3O3PS — CID 87573486

IUPAC[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCCCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H44F3O3PS/c1-5-9-13-14-15-16-20-28(17-10-6-2,18-11-7-3,19-12-8-4)27-29(25,26)21(22,23)24/h5-20H2,1-4H3
InChIKeyQVIKYDDPXUCBHC-UHFFFAOYSA-N
MW464.62 g/mol
LogP8.08
Rot. Bonds18

About [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate

[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 87573486) has the molecular formula C21H44F3O3PS and a molecular weight of 464.62 g/mol. Its IUPAC name is [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID87573486
Molecular FormulaC21H44F3O3PS
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCCCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H44F3O3PS/c1-5-9-13-14-15-16-20-28(17-10-6-2,18-11-7-3,19-12-8-4)27-29(25,26)21(22,23)24/h5-20H2,1-4H3
InChIKeyQVIKYDDPXUCBHC-UHFFFAOYSA-N
XLogP8.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 58.08
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87223937
[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
CID 139677388
tricosane;trifluoromethanesulfonic acid
CID 161255361
[tributyl(1-trimethylsilyloxypropyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134977303
methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate
CID 155663719
1-fluorononyl trifluoromethanesulfonate
CID 122369701
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
[tributyl(hexyl)-λ5-phosphanyl] 2,2-dimethylbutanoate
CID 170549709
amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
CID 174815242
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
dibutylphosphanyl trifluoromethanesulfonate;silver
CID 174435090
[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
CID 134978514

Frequently Asked Questions

What is the IUPAC name of [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate (CID 87573486) is [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate is CCCCCCCCP(CCCC)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is QVIKYDDPXUCBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44F3O3PS/c1-5-9-13-14-15-16-20-28(17-10-6-2,18-11-7-3,19-12-8-4)27-29(25,26)21(22,23)24/h5-20H2,1-4H3.
What are the key properties of [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate?
[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 464.62 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87573486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).