2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid

C20H38O6S — CID 122612142

IUPAC2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
SMILESCCCCCCCCCCCCC#COCCOCCOCCS(=O)(=O)O
InChIInChI=1S/C20H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27(21,22)23/h2-12,15-20H2,1H3,(H,21,22,23)
InChIKeyWMORJBGXMJIZCO-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.20
Rot. Bonds19

About 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid

2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid (PubChem CID 122612142) has the molecular formula C20H38O6S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
PubChem CID122612142
Molecular FormulaC20H38O6S
Molecular Weight406.59 g/mol
Exact Mass406.24
IUPAC Name2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid
SMILESCCCCCCCCCCCCC#COCCOCCOCCS(=O)(=O)O
InChIInChI=1S/C20H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27(21,22)23/h2-12,15-20H2,1H3,(H,21,22,23)
InChIKeyWMORJBGXMJIZCO-UHFFFAOYSA-N
XLogP4.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hexadec-1-ynoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 151537077
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
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
octadec-1-ynoxy hydrogen sulfate
CID 142735536
dodec-1-ynoxy hydrogen sulfate
CID 142735539
1-pentoxyhex-1-yne
CID 87466725
CID 87263567
CID 87263567
2-(2-ethoxyethoxy)ethyl hexadec-1-ynoxy sulfate
CID 142735603
2-(2-ethoxyethoxy)ethyl octadec-1-ynoxy sulfate
CID 142735551
butanedioic acid;2-butoxyethanesulfonic acid
CID 88661040
15-hydroxy-15-methylicos-13-yne-1-sulfonic acid
CID 87980050
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid (CID 122612142) is 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid is CCCCCCCCCCCCC#COCCOCCOCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid?
The InChIKey is WMORJBGXMJIZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27(21,22)23/h2-12,15-20H2,1H3,(H,21,22,23).
What are the key properties of 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid?
2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid has a molecular weight of 406.59 g/mol, XLogP of 4.20, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tetradec-1-ynoxyethoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 122612142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).