2-ethynoxyethyl hydrogen sulfate

C4H6O5S — CID 130199826

IUPAC2-ethynoxyethyl hydrogen sulfate
SMILESC#COCCOS(=O)(=O)O
InChIInChI=1S/C4H6O5S/c1-2-8-3-4-9-10(5,6)7/h1H,3-4H2,(H,5,6,7)
InChIKeyOIKSUVIKRLIILS-UHFFFAOYSA-N
MW166.15 g/mol
LogP-0.59
Rot. Bonds4

About 2-ethynoxyethyl hydrogen sulfate

2-ethynoxyethyl hydrogen sulfate (PubChem CID 130199826) has the molecular formula C4H6O5S and a molecular weight of 166.15 g/mol. Its IUPAC name is 2-ethynoxyethyl hydrogen sulfate.

Molecular Properties

Compound Name2-ethynoxyethyl hydrogen sulfate
PubChem CID130199826
Molecular FormulaC4H6O5S
Molecular Weight166.15 g/mol
Exact Mass165.99
IUPAC Name2-ethynoxyethyl hydrogen sulfate
SMILESC#COCCOS(=O)(=O)O
InChIInChI=1S/C4H6O5S/c1-2-8-3-4-9-10(5,6)7/h1H,3-4H2,(H,5,6,7)
InChIKeyOIKSUVIKRLIILS-UHFFFAOYSA-N
XLogP-0.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-ethynoxyethyl hydrogen sulfate?
The IUPAC name of 2-ethynoxyethyl hydrogen sulfate (CID 130199826) is 2-ethynoxyethyl hydrogen sulfate.
What is the SMILES notation for 2-ethynoxyethyl hydrogen sulfate?
The canonical SMILES for 2-ethynoxyethyl hydrogen sulfate is C#COCCOS(=O)(=O)O.
What is the InChIKey of 2-ethynoxyethyl hydrogen sulfate?
The InChIKey is OIKSUVIKRLIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S/c1-2-8-3-4-9-10(5,6)7/h1H,3-4H2,(H,5,6,7).
What are the key properties of 2-ethynoxyethyl hydrogen sulfate?
2-ethynoxyethyl hydrogen sulfate has a molecular weight of 166.15 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynoxyethyl hydrogen sulfate is sourced from PubChem (CID 130199826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).