[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium

C28H56O6PS+ — CID 150057192

IUPAC[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=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)33-34-28(35-31,27(29)30)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1
InChIKeyDMNYRUYUBIGLTF-UHFFFAOYSA-O
MW551.79 g/mol
LogP9.29
Rot. Bonds28

About [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium

[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium (PubChem CID 150057192) has the molecular formula C28H56O6PS+ and a molecular weight of 551.79 g/mol. Its IUPAC name is [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium.

Molecular Properties

Compound Name[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
PubChem CID150057192
Molecular FormulaC28H56O6PS+
Molecular Weight551.79 g/mol
Exact Mass551.35
IUPAC Name[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=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)33-34-28(35-31,27(29)30)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1
InChIKeyDMNYRUYUBIGLTF-UHFFFAOYSA-O
XLogP9.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': '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

[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[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
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844

Frequently Asked Questions

What is the IUPAC name of [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium?
The IUPAC name of [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium (CID 150057192) is [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium.
What is the SMILES notation for [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium?
The canonical SMILES for [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)O.
What is the InChIKey of [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium?
The InChIKey is DMNYRUYUBIGLTF-UHFFFAOYSA-O. 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)33-34-28(35-31,27(29)30)32-23-7-3/h25-26H,5-24H2,1-4H3,(H,29,30)/p+1.
What are the key properties of [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium?
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium has a molecular weight of 551.79 g/mol, XLogP of 9.29, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium is sourced from PubChem (CID 150057192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).