[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium

C28H56O6PS+ — CID 172711238

IUPAC[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(32)26(21-19-17-11-9-6-2)25(4)33-24-28(35-31,27(29)30)34-22-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1
InChIKeyUGYRCWODEOJEAF-UHFFFAOYSA-O
MW551.79 g/mol
LogP8.02
Rot. Bonds27

About [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium

[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium (PubChem CID 172711238) has the molecular formula C28H56O6PS+ and a molecular weight of 551.79 g/mol. Its IUPAC name is [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium
PubChem CID172711238
Molecular FormulaC28H56O6PS+
Molecular Weight551.79 g/mol
Exact Mass551.35
IUPAC Name[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(32)26(21-19-17-11-9-6-2)25(4)33-24-28(35-31,27(29)30)34-22-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1
InChIKeyUGYRCWODEOJEAF-UHFFFAOYSA-O
XLogP8.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
3-tridecylsulfinyldecan-2-ol
CID 173314811
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
titanium;2,2,3-tripropoxyoctadecanoic acid
CID 175039838
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
3-methyl-2-nonylsulfinylbutanoic acid
CID 105355808

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium (CID 172711238) is [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium is CCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)OCC(OCCC)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium?
The InChIKey is UGYRCWODEOJEAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(32)26(21-19-17-11-9-6-2)25(4)33-24-28(35-31,27(29)30)34-22-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1.
What are the key properties of [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium?
[1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium has a molecular weight of 551.79 g/mol, XLogP of 8.02, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-(3-dodecylsulfinyldecan-2-yloxy)-1-propoxyethyl]-oxophosphanium is sourced from PubChem (CID 172711238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).