2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate

C13H25O7PS4 — CID 121315215

IUPAC2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOP(C)(=O)OCCSSCCOC(C)=O
InChIInChI=1S/C13H25O7PS4/c1-12(14)17-4-8-22-24-10-6-19-21(3,16)20-7-11-25-23-9-5-18-13(2)15/h4-11H2,1-3H3
InChIKeyHKGMMSMMTOFZFH-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.73
Rot. Bonds16

About 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate

2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate (PubChem CID 121315215) has the molecular formula C13H25O7PS4 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate
PubChem CID121315215
Molecular FormulaC13H25O7PS4
Molecular Weight452.58 g/mol
Exact Mass452.02
IUPAC Name2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOP(C)(=O)OCCSSCCOC(C)=O
InChIInChI=1S/C13H25O7PS4/c1-12(14)17-4-8-22-24-10-6-19-21(3,16)20-7-11-25-23-9-5-18-13(2)15/h4-11H2,1-3H3
InChIKeyHKGMMSMMTOFZFH-UHFFFAOYSA-N
XLogP3.73
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-[2-[ethoxy(methyl)phosphoryl]oxyethyldisulfanyl]ethyl 4-hydroxybenzoate
CID 135223649
2-aminosulfanylethyl acetate;ethane
CID 170712445
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
[2-hydroxy-2-methyl-3-[methyl(propoxy)phosphoryl]oxypropyl] acetate
CID 58331147
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
acetic acid;2-acetyloxyethyl acetate;azane
CID 18969564
2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
CID 58493606
11-acetyloxyundecyl acetate
CID 87784419
bis(2-acetyloxyethyl acetate);amino acetate
CID 87902922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate (CID 121315215) is 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOP(C)(=O)OCCSSCCOC(C)=O.
What is the InChIKey of 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate?
The InChIKey is HKGMMSMMTOFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7PS4/c1-12(14)17-4-8-22-24-10-6-19-21(3,16)20-7-11-25-23-9-5-18-13(2)15/h4-11H2,1-3H3.
What are the key properties of 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate?
2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate has a molecular weight of 452.58 g/mol, XLogP of 3.73, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-acetyloxyethyldisulfanyl)ethoxy-methylphosphoryl]oxyethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 121315215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).