2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid

C27H53O6PS — CID 152650381

IUPAC2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)O
InChIInChI=1S/C27H53O6PS/c1-5-8-10-12-14-16-18-20-23-35-25(21-19-17-15-13-11-9-6-2)24(4)32-33-27(34-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyZHKVFXBBRNRDJJ-UHFFFAOYSA-N
MW536.76 g/mol
LogP9.16
Rot. Bonds27

About 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid

2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid (PubChem CID 152650381) has the molecular formula C27H53O6PS and a molecular weight of 536.76 g/mol. Its IUPAC name is 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid.

Molecular Properties

Compound Name2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
PubChem CID152650381
Molecular FormulaC27H53O6PS
Molecular Weight536.76 g/mol
Exact Mass536.33
IUPAC Name2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)O
InChIInChI=1S/C27H53O6PS/c1-5-8-10-12-14-16-18-20-23-35-25(21-19-17-15-13-11-9-6-2)24(4)32-33-27(34-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29)
InChIKeyZHKVFXBBRNRDJJ-UHFFFAOYSA-N
XLogP9.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 59.16
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

methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
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
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162

Frequently Asked Questions

What is the IUPAC name of 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid?
The IUPAC name of 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid (CID 152650381) is 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid.
What is the SMILES notation for 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid?
The canonical SMILES for 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid is CCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)O.
What is the InChIKey of 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid?
The InChIKey is ZHKVFXBBRNRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53O6PS/c1-5-8-10-12-14-16-18-20-23-35-25(21-19-17-15-13-11-9-6-2)24(4)32-33-27(34-30,26(28)29)31-22-7-3/h24-25H,5-23H2,1-4H3,(H,28,29).
What are the key properties of 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid?
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid has a molecular weight of 536.76 g/mol, XLogP of 9.16, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid is sourced from PubChem (CID 152650381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).