[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate

C14H30F3O3PS — CID 87223937

IUPAC[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCP(C)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H30F3O3PS/c1-5-8-11-21(4,12-9-6-2,13-10-7-3)20-22(18,19)14(15,16)17/h5-13H2,1-4H3
InChIKeyPIVOCJISIPNIEM-UHFFFAOYSA-N
MW366.43 g/mol
LogP5.35
Rot. Bonds11

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

[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate (PubChem CID 87223937) has the molecular formula C14H30F3O3PS and a molecular weight of 366.43 g/mol. Its IUPAC name is [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
PubChem CID87223937
Molecular FormulaC14H30F3O3PS
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
SMILESCCCCP(C)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H30F3O3PS/c1-5-8-11-21(4,12-9-6-2,13-10-7-3)20-22(18,19)14(15,16)17/h5-13H2,1-4H3
InChIKeyPIVOCJISIPNIEM-UHFFFAOYSA-N
XLogP5.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 55.35
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

[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
[tributyl(1-trimethylsilyloxypropyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 134977303
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
tributyl(trifluoromethylsulfonyloxy)phosphanium
CID 87465902
dibutylphosphanyl trifluoromethanesulfonate;silver
CID 174435090
oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
CID 87081063
pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
tricosane;trifluoromethanesulfonic acid
CID 161255361
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid
CID 156631436
1-fluorononyl trifluoromethanesulfonate
CID 122369701
amino(trioctyl)phosphanium;methyl trifluoromethanesulfonate
CID 174815242

Frequently Asked Questions

What is the IUPAC name of [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The IUPAC name of [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate (CID 87223937) is [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The canonical SMILES for [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate is CCCCP(C)(CCCC)(CCCC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate?
The InChIKey is PIVOCJISIPNIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30F3O3PS/c1-5-8-11-21(4,12-9-6-2,13-10-7-3)20-22(18,19)14(15,16)17/h5-13H2,1-4H3.
What are the key properties of [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate?
[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate has a molecular weight of 366.43 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87223937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).