[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium

C27H54O5PS+ — CID 150127417

IUPAC[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C27H53O5PS/c1-5-8-10-12-14-15-16-18-20-23-34-25(21-19-17-13-11-9-6-2)24(4)32-27(33-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1
InChIKeyFANDJTVWLGBQPO-UHFFFAOYSA-O
MW521.77 g/mol
LogP8.96
Rot. Bonds26

About [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium

[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium (PubChem CID 150127417) has the molecular formula C27H54O5PS+ and a molecular weight of 521.77 g/mol. Its IUPAC name is [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium.

Molecular Properties

Compound Name[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
PubChem CID150127417
Molecular FormulaC27H54O5PS+
Molecular Weight521.77 g/mol
Exact Mass521.34
IUPAC Name[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C27H53O5PS/c1-5-8-10-12-14-15-16-18-20-23-34-25(21-19-17-13-11-9-6-2)24(4)32-27(33-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1
InChIKeyFANDJTVWLGBQPO-UHFFFAOYSA-O
XLogP8.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[1-carboxy-1-(3-dodecylsulfanylundecan-2-yloxy)-2-hydroxyethyl]-oxo-propoxyphosphanium
CID 57057774
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290

Frequently Asked Questions

What is the IUPAC name of [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium?
The IUPAC name of [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium (CID 150127417) is [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium.
What is the SMILES notation for [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium?
The canonical SMILES for [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium is CCCCCCCCCCCSC(CCCCCCCC)C(C)OC(OCCC)([PH+]=O)C(=O)O.
What is the InChIKey of [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium?
The InChIKey is FANDJTVWLGBQPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53O5PS/c1-5-8-10-12-14-15-16-18-20-23-34-25(21-19-17-13-11-9-6-2)24(4)32-27(33-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)/p+1.
What are the key properties of [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium?
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium has a molecular weight of 521.77 g/mol, XLogP of 8.96, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium is sourced from PubChem (CID 150127417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).