methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate

C28H55O6PS — CID 151858715

IUPACmethyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC
InChIInChI=1S/C28H55O6PS/c1-6-9-11-13-14-15-16-17-19-21-24-36-26(22-20-18-12-10-7-2)25(4)33-34-28(35-30,27(29)31-5)32-23-8-3/h25-26H,6-24H2,1-5H3
InChIKeySKGCDQJQRIUXHD-UHFFFAOYSA-N
MW550.78 g/mol
LogP9.25
Rot. Bonds27

About methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate

methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate (PubChem CID 151858715) has the molecular formula C28H55O6PS and a molecular weight of 550.78 g/mol. Its IUPAC name is methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
PubChem CID151858715
Molecular FormulaC28H55O6PS
Molecular Weight550.78 g/mol
Exact Mass550.35
IUPAC Namemethyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC
InChIInChI=1S/C28H55O6PS/c1-6-9-11-13-14-15-16-17-19-21-24-36-26(22-20-18-12-10-7-2)25(4)33-34-28(35-30,27(29)31-5)32-23-8-3/h25-26H,6-24H2,1-5H3
InChIKeySKGCDQJQRIUXHD-UHFFFAOYSA-N
XLogP9.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 59.25
H-Bond Donors ≤ 50
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': '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

methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
CID 150541986
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The IUPAC name of methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate (CID 151858715) is methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate.
What is the SMILES notation for methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The canonical SMILES for methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate is CCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC.
What is the InChIKey of methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The InChIKey is SKGCDQJQRIUXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55O6PS/c1-6-9-11-13-14-15-16-17-19-21-24-36-26(22-20-18-12-10-7-2)25(4)33-34-28(35-30,27(29)31-5)32-23-8-3/h25-26H,6-24H2,1-5H3.
What are the key properties of methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate has a molecular weight of 550.78 g/mol, XLogP of 9.25, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate is sourced from PubChem (CID 151858715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).