[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate

C28H57O6PS — CID 150931568

IUPAC[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OCC
InChIInChI=1S/C28H57O6PS/c1-6-10-12-14-16-18-20-22-25-36-27(23-21-19-17-15-13-11-7-2)26(5)33-35(30,32-24-8-3)34-28(29)31-9-4/h26-27H,6-25H2,1-5H3
InChIKeyLGDICYLYSJAEGM-UHFFFAOYSA-N
MW552.80 g/mol
LogP10.48
Rot. Bonds26

About [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate

[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate (PubChem CID 150931568) has the molecular formula C28H57O6PS and a molecular weight of 552.80 g/mol. Its IUPAC name is [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate.

Molecular Properties

Compound Name[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
PubChem CID150931568
Molecular FormulaC28H57O6PS
Molecular Weight552.80 g/mol
Exact Mass552.36
IUPAC Name[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OCC
InChIInChI=1S/C28H57O6PS/c1-6-10-12-14-16-18-20-22-25-36-27(23-21-19-17-15-13-11-7-2)26(5)33-35(30,32-24-8-3)34-28(29)31-9-4/h26-27H,6-25H2,1-5H3
InChIKeyLGDICYLYSJAEGM-UHFFFAOYSA-N
XLogP10.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 510.48
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

[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
CID 150670763
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
CID 54239098
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861

Frequently Asked Questions

What is the IUPAC name of [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate?
The IUPAC name of [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate (CID 150931568) is [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate.
What is the SMILES notation for [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate?
The canonical SMILES for [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate is CCCCCCCCCCSC(CCCCCCCCC)C(C)OP(=O)(OCCC)OC(=O)OCC.
What is the InChIKey of [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate?
The InChIKey is LGDICYLYSJAEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57O6PS/c1-6-10-12-14-16-18-20-22-25-36-27(23-21-19-17-15-13-11-7-2)26(5)33-35(30,32-24-8-3)34-28(29)31-9-4/h26-27H,6-25H2,1-5H3.
What are the key properties of [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate?
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate has a molecular weight of 552.80 g/mol, XLogP of 10.48, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate is sourced from PubChem (CID 150931568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).