sodium 2-ethynoxyethyl sulfate

C4H5NaO5S — CID 130199825

IUPACsodium 2-ethynoxyethyl sulfate
SMILESC#COCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S.Na/c1-2-8-3-4-9-10(5,6)7;/h1H,3-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyJLISLNLBGQSUQA-UHFFFAOYSA-M
MW188.14 g/mol
LogP-3.93
Rot. Bonds4

About sodium 2-ethynoxyethyl sulfate

sodium 2-ethynoxyethyl sulfate (PubChem CID 130199825) has the molecular formula C4H5NaO5S and a molecular weight of 188.14 g/mol. Its IUPAC name is sodium 2-ethynoxyethyl sulfate.

Molecular Properties

Compound Namesodium 2-ethynoxyethyl sulfate
PubChem CID130199825
Molecular FormulaC4H5NaO5S
Molecular Weight188.14 g/mol
Exact Mass187.98
IUPAC Namesodium 2-ethynoxyethyl sulfate
SMILESC#COCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S.Na/c1-2-8-3-4-9-10(5,6)7;/h1H,3-4H2,(H,5,6,7);/q;+1/p-1
InChIKeyJLISLNLBGQSUQA-UHFFFAOYSA-M
XLogP-3.93
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
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': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Ethynoxyethyl hydrogen sulfate
CID 130199826

Frequently Asked Questions

What is the IUPAC name of sodium 2-ethynoxyethyl sulfate?
The IUPAC name of sodium 2-ethynoxyethyl sulfate (CID 130199825) is sodium 2-ethynoxyethyl sulfate.
What is the SMILES notation for sodium 2-ethynoxyethyl sulfate?
The canonical SMILES for sodium 2-ethynoxyethyl sulfate is C#COCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-ethynoxyethyl sulfate?
The InChIKey is JLISLNLBGQSUQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5S.Na/c1-2-8-3-4-9-10(5,6)7;/h1H,3-4H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 2-ethynoxyethyl sulfate?
sodium 2-ethynoxyethyl sulfate has a molecular weight of 188.14 g/mol, XLogP of -3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethynoxyethyl sulfate is sourced from PubChem (CID 130199825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).