3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate

C29H59O6PS — CID 54210753

IUPAC3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)P(=O)(OCC)OCCC
InChIInChI=1S/C29H59O6PS/c1-6-10-12-14-16-17-18-19-21-23-26-37-28(24-22-20-15-13-11-7-2)27(5)34-35-29(30)36(31,32-9-4)33-25-8-3/h27-28H,6-26H2,1-5H3
InChIKeyPVTRSUVVVWSRPY-UHFFFAOYSA-N
MW566.83 g/mol
LogP10.87
Rot. Bonds28

About 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate

3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate (PubChem CID 54210753) has the molecular formula C29H59O6PS and a molecular weight of 566.83 g/mol. Its IUPAC name is 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate.

Molecular Properties

Compound Name3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
PubChem CID54210753
Molecular FormulaC29H59O6PS
Molecular Weight566.83 g/mol
Exact Mass566.38
IUPAC Name3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)P(=O)(OCC)OCCC
InChIInChI=1S/C29H59O6PS/c1-6-10-12-14-16-17-18-19-21-23-26-37-28(24-22-20-15-13-11-7-2)27(5)34-35-29(30)36(31,32-9-4)33-25-8-3/h27-28H,6-26H2,1-5H3
InChIKeyPVTRSUVVVWSRPY-UHFFFAOYSA-N
XLogP10.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
CID 150670763
ethyl bis(3-octadecylsulfanylpropoxy)phosphorylformate
CID 166909333
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate?
The IUPAC name of 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate (CID 54210753) is 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate.
What is the SMILES notation for 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate?
The canonical SMILES for 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)P(=O)(OCC)OCCC.
What is the InChIKey of 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate?
The InChIKey is PVTRSUVVVWSRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59O6PS/c1-6-10-12-14-16-17-18-19-21-23-26-37-28(24-22-20-15-13-11-7-2)27(5)34-35-29(30)36(31,32-9-4)33-25-8-3/h27-28H,6-26H2,1-5H3.
What are the key properties of 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate?
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate has a molecular weight of 566.83 g/mol, XLogP of 10.87, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate is sourced from PubChem (CID 54210753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).