3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

C26H54O9S — CID 59638865

IUPAC3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O
InChIInChI=1S/C26H54O9S/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-16-18-32-20-22-34-24-25-35-23-21-33-19-17-31-15-13-26-36(27,28)29/h2-26H2,1H3,(H,27,28,29)
InChIKeyLOPNOEWQOFNCPE-UHFFFAOYSA-N
MW542.78 g/mol
LogP4.67
Rot. Bonds31

About 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid

3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (PubChem CID 59638865) has the molecular formula C26H54O9S and a molecular weight of 542.78 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
PubChem CID59638865
Molecular FormulaC26H54O9S
Molecular Weight542.78 g/mol
Exact Mass542.35
IUPAC Name3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O
InChIInChI=1S/C26H54O9S/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-16-18-32-20-22-34-24-25-35-23-21-33-19-17-31-15-13-26-36(27,28)29/h2-26H2,1H3,(H,27,28,29)
InChIKeyLOPNOEWQOFNCPE-UHFFFAOYSA-N
XLogP4.67
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
CID 6331016
CID 6331016
azane;sulfuric acid;1-undecoxyundecane
CID 174702560
10-nonoxydec-7-ene-1-sulfonic acid
CID 74380555
potassium;hydride;1-octadecoxyoctadecane;sulfuric acid
CID 173372797
sodium;hydride;sulfuric acid;1-tetradecoxytetradecane
CID 173005905
1-butoxyoctane;sulfuric acid;zinc
CID 175286221
decane-1-sulfonic acid
CID 157391186
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid (CID 59638865) is 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
The InChIKey is LOPNOEWQOFNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O9S/c1-2-3-4-5-6-7-8-9-10-11-12-14-30-16-18-32-20-22-34-24-25-35-23-21-33-19-17-31-15-13-26-36(27,28)29/h2-26H2,1H3,(H,27,28,29).
What are the key properties of 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid?
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid has a molecular weight of 542.78 g/mol, XLogP of 4.67, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59638865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).