4-hydroxybut-2-ene-1-sulfonic acid

C4H8O4S — CID 57052787

IUPAC4-hydroxybut-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCO
InChIInChI=1S/C4H8O4S/c5-3-1-2-4-9(6,7)8/h1-2,5H,3-4H2,(H,6,7,8)
InChIKeyYWHPJXXDXVLWTO-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.58
Rot. Bonds3

About 4-hydroxybut-2-ene-1-sulfonic acid

4-hydroxybut-2-ene-1-sulfonic acid (PubChem CID 57052787) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 4-hydroxybut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-hydroxybut-2-ene-1-sulfonic acid
PubChem CID57052787
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name4-hydroxybut-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)CC=CCO
InChIInChI=1S/C4H8O4S/c5-3-1-2-4-9(6,7)8/h1-2,5H,3-4H2,(H,6,7,8)
InChIKeyYWHPJXXDXVLWTO-UHFFFAOYSA-N
XLogP-0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-ene-1-sulfonic acid?
The IUPAC name of 4-hydroxybut-2-ene-1-sulfonic acid (CID 57052787) is 4-hydroxybut-2-ene-1-sulfonic acid.
What is the SMILES notation for 4-hydroxybut-2-ene-1-sulfonic acid?
The canonical SMILES for 4-hydroxybut-2-ene-1-sulfonic acid is O=S(=O)(O)CC=CCO.
What is the InChIKey of 4-hydroxybut-2-ene-1-sulfonic acid?
The InChIKey is YWHPJXXDXVLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c5-3-1-2-4-9(6,7)8/h1-2,5H,3-4H2,(H,6,7,8).
What are the key properties of 4-hydroxybut-2-ene-1-sulfonic acid?
4-hydroxybut-2-ene-1-sulfonic acid has a molecular weight of 152.17 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-ene-1-sulfonic acid is sourced from PubChem (CID 57052787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).