[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid

C27H55O6PS — CID 152675162

IUPAC[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOP(=O)(OCCC)C(=O)O
InChIInChI=1S/C27H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-35-26(22-20-18-13-11-9-6-2)25(4)32-33-34(30,27(28)29)31-23-7-3/h25-26H,5-24H2,1-4H3,(H,28,29)
InChIKeyZMJIFSKXJMREMC-UHFFFAOYSA-N
MW538.77 g/mol
LogP10.39
Rot. Bonds27

About [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid

[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid (PubChem CID 152675162) has the molecular formula C27H55O6PS and a molecular weight of 538.77 g/mol. Its IUPAC name is [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid.

Molecular Properties

Compound Name[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
PubChem CID152675162
Molecular FormulaC27H55O6PS
Molecular Weight538.77 g/mol
Exact Mass538.35
IUPAC Name[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOP(=O)(OCCC)C(=O)O
InChIInChI=1S/C27H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-35-26(22-20-18-13-11-9-6-2)25(4)32-33-34(30,27(28)29)31-23-7-3/h25-26H,5-24H2,1-4H3,(H,28,29)
InChIKeyZMJIFSKXJMREMC-UHFFFAOYSA-N
XLogP10.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 510.39
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-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
[10-[3-(4-tert-butylphenyl)octylsulfanyl]decan-2-ylperoxy-propoxyphosphoryl]formic acid
CID 151015574
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[3-dodecylsulfanylundecan-2-yloxy(propoxy)phosphoryl] propan-2-yl carbonate
CID 150670763
methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715

Frequently Asked Questions

What is the IUPAC name of [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid?
The IUPAC name of [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid (CID 152675162) is [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid.
What is the SMILES notation for [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid?
The canonical SMILES for [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OOP(=O)(OCCC)C(=O)O.
What is the InChIKey of [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid?
The InChIKey is ZMJIFSKXJMREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55O6PS/c1-5-8-10-12-14-15-16-17-19-21-24-35-26(22-20-18-13-11-9-6-2)25(4)32-33-34(30,27(28)29)31-23-7-3/h25-26H,5-24H2,1-4H3,(H,28,29).
What are the key properties of [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid?
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid has a molecular weight of 538.77 g/mol, XLogP of 10.39, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid is sourced from PubChem (CID 152675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).