3-ethoxy-2-hydroxypropane-1-sulfonate

C5H11O5S- — CID 19833242

IUPAC3-ethoxy-2-hydroxypropane-1-sulfonate
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)/p-1
InChIKeyILSNOLLMXMMTJE-UHFFFAOYSA-M
MW183.20 g/mol
LogP-1.07
Rot. Bonds5

About 3-ethoxy-2-hydroxypropane-1-sulfonate

3-ethoxy-2-hydroxypropane-1-sulfonate (PubChem CID 19833242) has the molecular formula C5H11O5S- and a molecular weight of 183.20 g/mol. Its IUPAC name is 3-ethoxy-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-ethoxy-2-hydroxypropane-1-sulfonate
PubChem CID19833242
Molecular FormulaC5H11O5S-
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name3-ethoxy-2-hydroxypropane-1-sulfonate
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)/p-1
InChIKeyILSNOLLMXMMTJE-UHFFFAOYSA-M
XLogP-1.07
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methylethyl 2-hydroxyethanesulfonate
CID 13274662
Ethanesulfonic acid, 2-(2-hydroxyethoxy)-, sodium salt (1:1)
CID 23665766
2-(2-hydroxyethoxy)ethanesulfonic Acid
CID 11344524
2-Hydroxy-1-(propoxy)propane-3-sulfonic acid
CID 53384318
1-Propanesulfonic acid, 3-butoxy-2-hydroxy-, sodium salt (1:1)
CID 23674486
1-Propanesulfonic acid, 2-hydroxy-3-((3-hydroxy-1-propyn-1-yl)oxy)-, sodium salt (1:1)
CID 23675915
1-Propanesulfonic acid, 2-hydroxy-3-[(4-hydroxy-2-butyn-1-yl)oxy]-, sodium salt (1:1)
CID 23706668
3-Butoxy-2-hydroxypropane-1-sulfonic acid
CID 100902
2-Hydroxy-3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
CID 118222
2-(1-Hydroxypropan-2-yloxy)ethanesulfonyl fluoride
CID 22420415
Fluoro 2-(1-ethoxypropan-2-yloxy)ethanesulfonate
CID 140477262
2-(1-Hydroxy-3-propoxypropan-2-yl)oxyethanesulfonyl fluoride
CID 174468355

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-ethoxy-2-hydroxypropane-1-sulfonate (CID 19833242) is 3-ethoxy-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-ethoxy-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-ethoxy-2-hydroxypropane-1-sulfonate is CCOCC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-ethoxy-2-hydroxypropane-1-sulfonate?
The InChIKey is ILSNOLLMXMMTJE-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-ethoxy-2-hydroxypropane-1-sulfonate?
3-ethoxy-2-hydroxypropane-1-sulfonate has a molecular weight of 183.20 g/mol, XLogP of -1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 19833242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).