3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid

C26H53O6PS — CID 23284301

IUPAC3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC
InChIInChI=1S/C26H53O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-34-25(21-19-17-11-9-6-2)24(4)31-32-26(27)33(28,29)30-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyRQJIFJAJSJXPOR-UHFFFAOYSA-N
MW524.75 g/mol
LogP9.44
Rot. Bonds25

About 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid

3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid (PubChem CID 23284301) has the molecular formula C26H53O6PS and a molecular weight of 524.75 g/mol. Its IUPAC name is 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid.

Molecular Properties

Compound Name3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
PubChem CID23284301
Molecular FormulaC26H53O6PS
Molecular Weight524.75 g/mol
Exact Mass524.33
IUPAC Name3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
SMILESCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC
InChIInChI=1S/C26H53O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-34-25(21-19-17-11-9-6-2)24(4)31-32-26(27)33(28,29)30-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyRQJIFJAJSJXPOR-UHFFFAOYSA-N
XLogP9.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
CID 57263249
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568
[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
CID 150670763
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The IUPAC name of 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid (CID 23284301) is 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid.
What is the SMILES notation for 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The canonical SMILES for 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid is CCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC.
What is the InChIKey of 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The InChIKey is RQJIFJAJSJXPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O6PS/c1-5-8-10-12-13-14-15-16-18-20-23-34-25(21-19-17-11-9-6-2)24(4)31-32-26(27)33(28,29)30-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29).
What are the key properties of 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid has a molecular weight of 524.75 g/mol, XLogP of 9.44, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid is sourced from PubChem (CID 23284301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).