[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate

C39H83O3PS — CID 139677388

IUPAC[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
SMILESCCCCCCCCCCCCCCP(CCCCCCCC)(CCCCCCCC)(CCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C39H83O3PS/c1-6-10-14-18-22-23-24-25-26-27-31-35-39-43(42-44(5,40)41,36-32-28-19-15-11-7-2,37-33-29-20-16-12-8-3)38-34-30-21-17-13-9-4/h6-39H2,1-5H3
InChIKeyFJVDWFPTBNMKKS-UHFFFAOYSA-N
MW663.13 g/mol
LogP14.21
Rot. Bonds36

About [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate

[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate (PubChem CID 139677388) has the molecular formula C39H83O3PS and a molecular weight of 663.13 g/mol. Its IUPAC name is [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate.

Molecular Properties

Compound Name[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
PubChem CID139677388
Molecular FormulaC39H83O3PS
Molecular Weight663.13 g/mol
Exact Mass662.58
IUPAC Name[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
SMILESCCCCCCCCCCCCCCP(CCCCCCCC)(CCCCCCCC)(CCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C39H83O3PS/c1-6-10-14-18-22-23-24-25-26-27-31-35-39-43(42-44(5,40)41,36-32-28-19-15-11-7-2,37-33-29-20-16-12-8-3)38-34-30-21-17-13-9-4/h6-39H2,1-5H3
InChIKeyFJVDWFPTBNMKKS-UHFFFAOYSA-N
XLogP14.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 514.21
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'}

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Related Compounds

[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate
CID 155663719
heptane;methylsulfonylmethane
CID 176706405
oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
CID 87080949
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
decane;ruthenium
CID 160818595
sulfuric acid;tridecane
CID 91872702
trihexyl(methyl)-λ4-sulfane
CID 138739733
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
1-methylsulfonylnonane
CID 19089493
butane;ethane;methanesulfonic acid;octane
CID 144526252

Frequently Asked Questions

What is the IUPAC name of [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate?
The IUPAC name of [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate (CID 139677388) is [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate.
What is the SMILES notation for [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate?
The canonical SMILES for [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate is CCCCCCCCCCCCCCP(CCCCCCCC)(CCCCCCCC)(CCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate?
The InChIKey is FJVDWFPTBNMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H83O3PS/c1-6-10-14-18-22-23-24-25-26-27-31-35-39-43(42-44(5,40)41,36-32-28-19-15-11-7-2,37-33-29-20-16-12-8-3)38-34-30-21-17-13-9-4/h6-39H2,1-5H3.
What are the key properties of [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate?
[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate has a molecular weight of 663.13 g/mol, XLogP of 14.21, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate is sourced from PubChem (CID 139677388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).