[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium

C28H55O6PS — CID 140991708

IUPAC[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)C(OCCC)=[P+]([O-])O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-36-26(22-20-18-13-11-9-6-2)25(4)33-34-27(29)28(35(30)31)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,30,31)
InChIKeySUOKBTYOGVWDCZ-UHFFFAOYSA-N
MW550.78 g/mol
LogP7.84
Rot. Bonds26

About [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium

[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium (PubChem CID 140991708) has the molecular formula C28H55O6PS and a molecular weight of 550.78 g/mol. Its IUPAC name is [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium.

Molecular Properties

Compound Name[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
PubChem CID140991708
Molecular FormulaC28H55O6PS
Molecular Weight550.78 g/mol
Exact Mass550.35
IUPAC Name[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)C(OCCC)=[P+]([O-])O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-36-26(22-20-18-13-11-9-6-2)25(4)33-34-27(29)28(35(30)31)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,30,31)
InChIKeySUOKBTYOGVWDCZ-UHFFFAOYSA-N
XLogP7.84
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.84
H-Bond Donors ≤ 51
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-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
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
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568

Frequently Asked Questions

What is the IUPAC name of [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium?
The IUPAC name of [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium (CID 140991708) is [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium.
What is the SMILES notation for [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium?
The canonical SMILES for [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(=O)C(OCCC)=[P+]([O-])O.
What is the InChIKey of [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium?
The InChIKey is SUOKBTYOGVWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-36-26(22-20-18-13-11-9-6-2)25(4)33-34-27(29)28(35(30)31)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,30,31).
What are the key properties of [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium?
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium has a molecular weight of 550.78 g/mol, XLogP of 7.84, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium is sourced from PubChem (CID 140991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).