ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate

C45H91O5PS2 — CID 166909333

IUPACethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate
SMILESCCCCCCCCCCCCCCCCCCSCCCOP(=O)(OCCCSCCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C45H91O5PS2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-43-37-39-49-51(47,45(46)48-6-3)50-40-38-44-53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-44H2,1-3H3
InChIKeyQATUOCCOFBQAJG-UHFFFAOYSA-N
MW807.33 g/mol
LogP17.14
Rot. Bonds46

About ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate

ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate (PubChem CID 166909333) has the molecular formula C45H91O5PS2 and a molecular weight of 807.33 g/mol. Its IUPAC name is ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate.

Molecular Properties

Compound Nameethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate
PubChem CID166909333
Molecular FormulaC45H91O5PS2
Molecular Weight807.33 g/mol
Exact Mass806.60
IUPAC Nameethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate
SMILESCCCCCCCCCCCCCCCCCCSCCCOP(=O)(OCCCSCCCCCCCCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C45H91O5PS2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-43-37-39-49-51(47,45(46)48-6-3)50-40-38-44-53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-44H2,1-3H3
InChIKeyQATUOCCOFBQAJG-UHFFFAOYSA-N
XLogP17.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.33
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

azane;butoxy(carbamoyl)phosphinic acid;ethyl dibutoxyphosphorylformate
CID 173456268
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
butyl [butoxy(ethoxy)phosphoryl]formate
CID 91568211
3-heptadecylsulfanylpropyl methyl hydrogen phosphate
CID 175908049
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
ethoxycarbonyl(3-octadecoxypropoxy)phosphinic acid
CID 87677352
2-tetradecylsulfanylethyl butanoate
CID 167110320
butyl 3-decylsulfanylpropanoate
CID 170856947
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
CID 141312091

Frequently Asked Questions

What is the IUPAC name of ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate?
The IUPAC name of ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate (CID 166909333) is ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate.
What is the SMILES notation for ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate?
The canonical SMILES for ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate is CCCCCCCCCCCCCCCCCCSCCCOP(=O)(OCCCSCCCCCCCCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate?
The InChIKey is QATUOCCOFBQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91O5PS2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-52-43-37-39-49-51(47,45(46)48-6-3)50-40-38-44-53-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-44H2,1-3H3.
What are the key properties of ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate?
ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate has a molecular weight of 807.33 g/mol, XLogP of 17.14, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate is sourced from PubChem (CID 166909333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).