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

C26H53O8PS — CID 23284318

IUPAC3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC
InChIInChI=1S/C26H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(30,31)25(21-19-17-11-9-6-2)24(4)33-34-26(27)35(28,29)32-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyQNMVGDLKQBOABP-UHFFFAOYSA-N
MW556.74 g/mol
LogP8.12
Rot. Bonds25

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

3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid (PubChem CID 23284318) has the molecular formula C26H53O8PS and a molecular weight of 556.74 g/mol. Its IUPAC name is 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid.

Molecular Properties

Compound Name3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
PubChem CID23284318
Molecular FormulaC26H53O8PS
Molecular Weight556.74 g/mol
Exact Mass556.32
IUPAC Name3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC
InChIInChI=1S/C26H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(30,31)25(21-19-17-11-9-6-2)24(4)33-34-26(27)35(28,29)32-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyQNMVGDLKQBOABP-UHFFFAOYSA-N
XLogP8.12
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
3-undecylsulfonyldecan-2-ol
CID 173314818
(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
CID 151210374
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
1-propan-2-ylsulfonylhexane
CID 59079246
2-octadecylsulfonylpropanoic acid
CID 22623737

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The IUPAC name of 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid (CID 23284318) is 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid.
What is the SMILES notation for 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The canonical SMILES for 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OOC(=O)P(=O)(O)OCCC.
What is the InChIKey of 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
The InChIKey is QNMVGDLKQBOABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-36(30,31)25(21-19-17-11-9-6-2)24(4)33-34-26(27)35(28,29)32-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29).
What are the key properties of 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid?
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid has a molecular weight of 556.74 g/mol, XLogP of 8.12, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid is sourced from PubChem (CID 23284318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).