1-ethoxy-3-hydroxypropane-2-sulfonate

C5H11O5S- — CID 59080833

IUPAC1-ethoxy-3-hydroxypropane-2-sulfonate
SMILESCCOCC(CO)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-2-10-4-5(3-6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1
InChIKeyCAJHTVZTKCXMHJ-UHFFFAOYSA-M
MW183.20 g/mol
LogP-1.07
Rot. Bonds5

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

1-ethoxy-3-hydroxypropane-2-sulfonate (PubChem CID 59080833) has the molecular formula C5H11O5S- and a molecular weight of 183.20 g/mol. Its IUPAC name is 1-ethoxy-3-hydroxypropane-2-sulfonate.

Molecular Properties

Compound Name1-ethoxy-3-hydroxypropane-2-sulfonate
PubChem CID59080833
Molecular FormulaC5H11O5S-
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name1-ethoxy-3-hydroxypropane-2-sulfonate
SMILESCCOCC(CO)S(=O)(=O)[O-]
InChIInChI=1S/C5H12O5S/c1-2-10-4-5(3-6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1
InChIKeyCAJHTVZTKCXMHJ-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

3-ethoxypropane-1,2-disulfonic acid
CID 58983781
dialuminum;ethoxyethane;trisulfate
CID 174817386
disodium;ethoxyethane;sulfate
CID 158792070
3-ethoxy-2-sulfanylpropan-1-ol
CID 57205564
(2R)-2,3-diethoxypropan-1-ol
CID 129362297
sodium;3-ethoxypropane-1,2-diol;hydride
CID 173234204
1-hydroxy-2-propoxyethanesulfonate
CID 147990263
dilithium;ethoxyethane;carbonate
CID 173429420
ethyl sulfate;tetramethylphosphanium
CID 161050866
2-methylsulfonylbutan-1-ol
CID 117037681
(1-ethoxy-3-hydroxypropan-2-yl) phosphanylformate
CID 155630613
1-ethoxy-3-methyl-3-methylsulfonylbutan-2-ol
CID 115818689

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-hydroxypropane-2-sulfonate?
The IUPAC name of 1-ethoxy-3-hydroxypropane-2-sulfonate (CID 59080833) is 1-ethoxy-3-hydroxypropane-2-sulfonate.
What is the SMILES notation for 1-ethoxy-3-hydroxypropane-2-sulfonate?
The canonical SMILES for 1-ethoxy-3-hydroxypropane-2-sulfonate is CCOCC(CO)S(=O)(=O)[O-].
What is the InChIKey of 1-ethoxy-3-hydroxypropane-2-sulfonate?
The InChIKey is CAJHTVZTKCXMHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S/c1-2-10-4-5(3-6)11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1.
What are the key properties of 1-ethoxy-3-hydroxypropane-2-sulfonate?
1-ethoxy-3-hydroxypropane-2-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 1-ethoxy-3-hydroxypropane-2-sulfonate is sourced from PubChem (CID 59080833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).