methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate

C21H47O5PS — CID 155663719

IUPACmethyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate
SMILESCCCCCCP(CCCCCC)(CCCCCC)(COC)OS(=O)(=O)OC
InChIInChI=1S/C21H47O5PS/c1-6-9-12-15-18-27(21-24-4,19-16-13-10-7-2,20-17-14-11-8-3)26-28(22,23)25-5/h6-21H2,1-5H3
InChIKeyQNTWGAZARURNOY-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.71
Rot. Bonds20

About methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate

methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate (PubChem CID 155663719) has the molecular formula C21H47O5PS and a molecular weight of 442.64 g/mol. Its IUPAC name is methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate.

Molecular Properties

Compound Namemethyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate
PubChem CID155663719
Molecular FormulaC21H47O5PS
Molecular Weight442.64 g/mol
Exact Mass442.29
IUPAC Namemethyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate
SMILESCCCCCCP(CCCCCC)(CCCCCC)(COC)OS(=O)(=O)OC
InChIInChI=1S/C21H47O5PS/c1-6-9-12-15-18-27(21-24-4,19-16-13-10-7-2,20-17-14-11-8-3)26-28(22,23)25-5/h6-21H2,1-5H3
InChIKeyQNTWGAZARURNOY-UHFFFAOYSA-N
XLogP6.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
CID 139677388
dimethyl sulfate;octadecan-1-amine
CID 174658904
[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
azane;methyl octadecyl sulfate
CID 89401609
CID 158400651
CID 158400651
oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
CID 87080949
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
1-methoxyhexacosane
CID 20780514
heptane;methylsulfonylmethane
CID 176706405
methoxymethane;undecane
CID 174775722
azane;1-methoxydodecane
CID 174553670
decane;ruthenium
CID 160818595

Frequently Asked Questions

What is the IUPAC name of methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate?
The IUPAC name of methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate (CID 155663719) is methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate.
What is the SMILES notation for methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate?
The canonical SMILES for methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate is CCCCCCP(CCCCCC)(CCCCCC)(COC)OS(=O)(=O)OC.
What is the InChIKey of methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate?
The InChIKey is QNTWGAZARURNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47O5PS/c1-6-9-12-15-18-27(21-24-4,19-16-13-10-7-2,20-17-14-11-8-3)26-28(22,23)25-5/h6-21H2,1-5H3.
What are the key properties of methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate?
methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate has a molecular weight of 442.64 g/mol, XLogP of 6.71, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [trihexyl(methoxymethyl)-λ5-phosphanyl] sulfate is sourced from PubChem (CID 155663719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).