[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium

C29H58O6PS+ — CID 57057774

IUPAC[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(CO)(C(=O)O)[P+](=O)OCCC
InChIInChI=1S/C29H57O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-37-27(22-20-18-13-11-9-6-2)26(4)35-29(25-30,28(31)32)36(33)34-23-7-3/h26-27,30H,5-25H2,1-4H3/p+1
InChIKeyOYCBMZUBEURBSV-UHFFFAOYSA-O
MW565.82 g/mol
LogP9.11
Rot. Bonds28

About [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium

[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium (PubChem CID 57057774) has the molecular formula C29H58O6PS+ and a molecular weight of 565.82 g/mol. Its IUPAC name is [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium.

Molecular Properties

Compound Name[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
PubChem CID57057774
Molecular FormulaC29H58O6PS+
Molecular Weight565.82 g/mol
Exact Mass565.37
IUPAC Name[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(CO)(C(=O)O)[P+](=O)OCCC
InChIInChI=1S/C29H57O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-37-27(22-20-18-13-11-9-6-2)26(4)35-29(25-30,28(31)32)36(33)34-23-7-3/h26-27,30H,5-25H2,1-4H3/p+1
InChIKeyOYCBMZUBEURBSV-UHFFFAOYSA-O
XLogP9.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
CID 150541986
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium?
The IUPAC name of [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium (CID 57057774) is [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium.
What is the SMILES notation for [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium?
The canonical SMILES for [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(CO)(C(=O)O)[P+](=O)OCCC.
What is the InChIKey of [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium?
The InChIKey is OYCBMZUBEURBSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H57O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-37-27(22-20-18-13-11-9-6-2)26(4)35-29(25-30,28(31)32)36(33)34-23-7-3/h26-27,30H,5-25H2,1-4H3/p+1.
What are the key properties of [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium?
[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium has a molecular weight of 565.82 g/mol, XLogP of 9.11, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium is sourced from PubChem (CID 57057774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).