[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium

C28H56O6PS+ — CID 150541986

IUPAC[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OC(O)(C(=O)OC)[P+](=O)OCCC
InChIInChI=1S/C28H56O6PS/c1-6-9-11-13-15-17-19-21-24-36-26(22-20-18-16-14-12-10-7-2)25(4)34-28(30,27(29)32-5)35(31)33-23-8-3/h25-26,30H,6-24H2,1-5H3/q+1
InChIKeyJDCINZRCDJYWAN-UHFFFAOYSA-N
MW551.79 g/mol
LogP8.76
Rot. Bonds26

About [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium

[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium (PubChem CID 150541986) has the molecular formula C28H56O6PS+ and a molecular weight of 551.79 g/mol. Its IUPAC name is [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium.

Molecular Properties

Compound Name[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
PubChem CID150541986
Molecular FormulaC28H56O6PS+
Molecular Weight551.79 g/mol
Exact Mass551.35
IUPAC Name[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OC(O)(C(=O)OC)[P+](=O)OCCC
InChIInChI=1S/C28H56O6PS/c1-6-9-11-13-15-17-19-21-24-36-26(22-20-18-16-14-12-10-7-2)25(4)34-28(30,27(29)32-5)35(31)33-23-8-3/h25-26,30H,6-24H2,1-5H3/q+1
InChIKeyJDCINZRCDJYWAN-UHFFFAOYSA-N
XLogP8.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290
[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
CID 57057774
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753

Frequently Asked Questions

What is the IUPAC name of [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium?
The IUPAC name of [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium (CID 150541986) is [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium.
What is the SMILES notation for [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium?
The canonical SMILES for [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium is CCCCCCCCCCSC(CCCCCCCCC)C(C)OC(O)(C(=O)OC)[P+](=O)OCCC.
What is the InChIKey of [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium?
The InChIKey is JDCINZRCDJYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O6PS/c1-6-9-11-13-15-17-19-21-24-36-26(22-20-18-16-14-12-10-7-2)25(4)34-28(30,27(29)32-5)35(31)33-23-8-3/h25-26,30H,6-24H2,1-5H3/q+1.
What are the key properties of [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium?
[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium has a molecular weight of 551.79 g/mol, XLogP of 8.76, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium is sourced from PubChem (CID 150541986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).