4-hydroxybut-2-enyl sulfite

C4H7O4S- — CID 174414226

IUPAC4-hydroxybut-2-enyl sulfite
SMILESO=S([O-])OCC=CCO
InChIInChI=1S/C4H8O4S/c5-3-1-2-4-8-9(6)7/h1-2,5H,3-4H2,(H,6,7)/p-1
InChIKeyHQYXLDKEJYGWEJ-UHFFFAOYSA-M
MW151.16 g/mol
LogP-0.65
Rot. Bonds4

About 4-hydroxybut-2-enyl sulfite

4-hydroxybut-2-enyl sulfite (PubChem CID 174414226) has the molecular formula C4H7O4S- and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-hydroxybut-2-enyl sulfite.

Molecular Properties

Compound Name4-hydroxybut-2-enyl sulfite
PubChem CID174414226
Molecular FormulaC4H7O4S-
Molecular Weight151.16 g/mol
Exact Mass151.01
IUPAC Name4-hydroxybut-2-enyl sulfite
SMILESO=S([O-])OCC=CCO
InChIInChI=1S/C4H8O4S/c5-3-1-2-4-8-9(6)7/h1-2,5H,3-4H2,(H,6,7)/p-1
InChIKeyHQYXLDKEJYGWEJ-UHFFFAOYSA-M
XLogP-0.65
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(ethane-1,2-diol);2-hydroxyethyl sulfite
CID 174827171
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
4-hydroxybut-2-enyl acetate
CID 54073989
CID 175978360
CID 175978360
3-oxopent-4-enyl sulfite
CID 91149708
[(E)-2-methylbut-2-enyl] sulfite
CID 118684399
sodium 2,3-dihydroxypropyl sulfite
CID 174802259
4-but-2-enoxybut-2-en-1-ol
CID 76540479
[(E)-but-2-enyl] hydrogen sulfite
CID 87156182
potassium 3-fluoropropyl sulfite
CID 174672463
(213C)octa-2,6-diene-1,8-diol
CID 57064560
hydroxymethanesulfinate
CID 3566445

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-enyl sulfite?
The IUPAC name of 4-hydroxybut-2-enyl sulfite (CID 174414226) is 4-hydroxybut-2-enyl sulfite.
What is the SMILES notation for 4-hydroxybut-2-enyl sulfite?
The canonical SMILES for 4-hydroxybut-2-enyl sulfite is O=S([O-])OCC=CCO.
What is the InChIKey of 4-hydroxybut-2-enyl sulfite?
The InChIKey is HQYXLDKEJYGWEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S/c5-3-1-2-4-8-9(6)7/h1-2,5H,3-4H2,(H,6,7)/p-1.
What are the key properties of 4-hydroxybut-2-enyl sulfite?
4-hydroxybut-2-enyl sulfite has a molecular weight of 151.16 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-enyl sulfite is sourced from PubChem (CID 174414226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).