4-acetyloxybut-3-ene-1-sulfonic acid

C6H10O5S — CID 57066833

IUPAC4-acetyloxybut-3-ene-1-sulfonic acid
SMILESCC(=O)OC=CCCS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-6(7)11-4-2-3-5-12(8,9)10/h2,4H,3,5H2,1H3,(H,8,9,10)
InChIKeyHZEURFSCIWORPW-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.34
Rot. Bonds4

About 4-acetyloxybut-3-ene-1-sulfonic acid

4-acetyloxybut-3-ene-1-sulfonic acid (PubChem CID 57066833) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-acetyloxybut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-acetyloxybut-3-ene-1-sulfonic acid
PubChem CID57066833
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name4-acetyloxybut-3-ene-1-sulfonic acid
SMILESCC(=O)OC=CCCS(=O)(=O)O
InChIInChI=1S/C6H10O5S/c1-6(7)11-4-2-3-5-12(8,9)10/h2,4H,3,5H2,1H3,(H,8,9,10)
InChIKeyHZEURFSCIWORPW-UHFFFAOYSA-N
XLogP0.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-acetyloxybut-3-ene-1-sulfonic acid?
The IUPAC name of 4-acetyloxybut-3-ene-1-sulfonic acid (CID 57066833) is 4-acetyloxybut-3-ene-1-sulfonic acid.
What is the SMILES notation for 4-acetyloxybut-3-ene-1-sulfonic acid?
The canonical SMILES for 4-acetyloxybut-3-ene-1-sulfonic acid is CC(=O)OC=CCCS(=O)(=O)O.
What is the InChIKey of 4-acetyloxybut-3-ene-1-sulfonic acid?
The InChIKey is HZEURFSCIWORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-6(7)11-4-2-3-5-12(8,9)10/h2,4H,3,5H2,1H3,(H,8,9,10).
What are the key properties of 4-acetyloxybut-3-ene-1-sulfonic acid?
4-acetyloxybut-3-ene-1-sulfonic acid has a molecular weight of 194.21 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybut-3-ene-1-sulfonic acid is sourced from PubChem (CID 57066833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).