2-hydroxyethanesulfonic acid;hydrate

C2H8O5S — CID 87428479

IUPAC2-hydroxyethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCO
InChIInChI=1S/C2H6O4S.H2O/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H2
InChIKeyIZGZJJKGQDJABQ-UHFFFAOYSA-N
MW144.15 g/mol
LogP-1.96
Rot. Bonds2

About 2-hydroxyethanesulfonic acid;hydrate

2-hydroxyethanesulfonic acid;hydrate (PubChem CID 87428479) has the molecular formula C2H8O5S and a molecular weight of 144.15 g/mol. Its IUPAC name is 2-hydroxyethanesulfonic acid;hydrate.

Molecular Properties

Compound Name2-hydroxyethanesulfonic acid;hydrate
PubChem CID87428479
Molecular FormulaC2H8O5S
Molecular Weight144.15 g/mol
Exact Mass144.01
IUPAC Name2-hydroxyethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCO
InChIInChI=1S/C2H6O4S.H2O/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H2
InChIKeyIZGZJJKGQDJABQ-UHFFFAOYSA-N
XLogP-1.96
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 5-1.96
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonic acid;hydrate?
The IUPAC name of 2-hydroxyethanesulfonic acid;hydrate (CID 87428479) is 2-hydroxyethanesulfonic acid;hydrate.
What is the SMILES notation for 2-hydroxyethanesulfonic acid;hydrate?
The canonical SMILES for 2-hydroxyethanesulfonic acid;hydrate is O.O=S(=O)(O)CCO.
What is the InChIKey of 2-hydroxyethanesulfonic acid;hydrate?
The InChIKey is IZGZJJKGQDJABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4S.H2O/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H2.
What are the key properties of 2-hydroxyethanesulfonic acid;hydrate?
2-hydroxyethanesulfonic acid;hydrate has a molecular weight of 144.15 g/mol, XLogP of -1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonic acid;hydrate is sourced from PubChem (CID 87428479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).