3-ethoxy-2-hydroxypropane-1-sulfonic acid

C5H12O5S — CID 19833243

IUPAC3-ethoxy-2-hydroxypropane-1-sulfonic acid
SMILESCCOCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12O5S/c1-2-10-3-5(6)4-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyILSNOLLMXMMTJE-UHFFFAOYSA-N
MW184.21 g/mol
LogP-0.73
Rot. Bonds5

About 3-ethoxy-2-hydroxypropane-1-sulfonic acid

3-ethoxy-2-hydroxypropane-1-sulfonic acid (PubChem CID 19833243) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is 3-ethoxy-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethoxy-2-hydroxypropane-1-sulfonic acid
PubChem CID19833243
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Name3-ethoxy-2-hydroxypropane-1-sulfonic acid
SMILESCCOCC(O)CS(=O)(=O)O
InChIInChI=1S/C5H12O5S/c1-2-10-3-5(6)4-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)
InChIKeyILSNOLLMXMMTJE-UHFFFAOYSA-N
XLogP-0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-ethoxy-2-hydroxypropane-1-sulfonic acid (CID 19833243) is 3-ethoxy-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-ethoxy-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-ethoxy-2-hydroxypropane-1-sulfonic acid is CCOCC(O)CS(=O)(=O)O.
What is the InChIKey of 3-ethoxy-2-hydroxypropane-1-sulfonic acid?
The InChIKey is ILSNOLLMXMMTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5S/c1-2-10-3-5(6)4-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9).
What are the key properties of 3-ethoxy-2-hydroxypropane-1-sulfonic acid?
3-ethoxy-2-hydroxypropane-1-sulfonic acid has a molecular weight of 184.21 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 19833243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).