1-hydroxyethanesulfonic acid

C2H6O4S — CID 13516

IUPAC1-hydroxyethanesulfonic acid
SMILESCC(O)S(=O)(=O)O
InChIInChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)
InChIKeyWLXGQMVCYPUOLM-UHFFFAOYSA-N
MW126.13 g/mol
LogP-0.79
Rot. Bonds1

About 1-hydroxyethanesulfonic acid

1-hydroxyethanesulfonic acid (PubChem CID 13516) has the molecular formula C2H6O4S and a molecular weight of 126.13 g/mol. Its IUPAC name is 1-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name1-hydroxyethanesulfonic acid
PubChem CID13516
Molecular FormulaC2H6O4S
Molecular Weight126.13 g/mol
Exact Mass126.00
IUPAC Name1-hydroxyethanesulfonic acid
SMILESCC(O)S(=O)(=O)O
InChIInChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6)
InChIKeyWLXGQMVCYPUOLM-UHFFFAOYSA-N
XLogP-0.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.13
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isethionic Acid
CID 7866
Sodium Isethionate
CID 517063
1-Propanesulfonic acid, 3-hydroxy-
CID 85181
Acetaldehyde sodium bisulfite
CID 23683752
Isethionate
CID 3955599
Sodium 2-hydroxypropane-1-sulfonate
CID 413742
Ethanesulfonic acid, 2-hydroxy-, potassium salt (1:1)
CID 23689117
2-Hydroxyethane-1-sulfonyl chloride
CID 13138998
2-Methylsulfonothioyloxyethanesulfonic acid
CID 44587779
Ethanesulfonic acid, 2-hydroxy-, methyl ester
CID 149898
1-Hydroxy-2-propanesulfonic acid
CID 410088
Ethanesulfonic acid, 2-hydroxy-, ethyl ester
CID 148830

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethanesulfonic acid?
The IUPAC name of 1-hydroxyethanesulfonic acid (CID 13516) is 1-hydroxyethanesulfonic acid.
What is the SMILES notation for 1-hydroxyethanesulfonic acid?
The canonical SMILES for 1-hydroxyethanesulfonic acid is CC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyethanesulfonic acid?
The InChIKey is WLXGQMVCYPUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S/c1-2(3)7(4,5)6/h2-3H,1H3,(H,4,5,6).
What are the key properties of 1-hydroxyethanesulfonic acid?
1-hydroxyethanesulfonic acid has a molecular weight of 126.13 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethanesulfonic acid is sourced from PubChem (CID 13516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).