4-hydroxy-2-methylbut-2-ene-1-sulfonic acid

C5H10O4S — CID 54026971

IUPAC4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
SMILESCC(=CCO)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9)
InChIKeyLCWIXLFRXRXFID-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.19
Rot. Bonds3

About 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid

4-hydroxy-2-methylbut-2-ene-1-sulfonic acid (PubChem CID 54026971) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
PubChem CID54026971
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name4-hydroxy-2-methylbut-2-ene-1-sulfonic acid
SMILESCC(=CCO)CS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9)
InChIKeyLCWIXLFRXRXFID-UHFFFAOYSA-N
XLogP-0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The IUPAC name of 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid (CID 54026971) is 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The canonical SMILES for 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid is CC(=CCO)CS(=O)(=O)O.
What is the InChIKey of 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
The InChIKey is LCWIXLFRXRXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-5(2-3-6)4-10(7,8)9/h2,6H,3-4H2,1H3,(H,7,8,9).
What are the key properties of 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid?
4-hydroxy-2-methylbut-2-ene-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylbut-2-ene-1-sulfonic acid is sourced from PubChem (CID 54026971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).