4-hydroxy-4-oxobutane-2-sulfinate

C4H7O4S- — CID 13227332

IUPAC4-hydroxy-4-oxobutane-2-sulfinate
SMILESCC(CC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyUUFYKSUMFIWPEF-UHFFFAOYSA-M
MW151.16 g/mol
LogP-0.27
Rot. Bonds3

About 4-hydroxy-4-oxobutane-2-sulfinate

4-hydroxy-4-oxobutane-2-sulfinate (PubChem CID 13227332) has the molecular formula C4H7O4S- and a molecular weight of 151.16 g/mol. Its IUPAC name is 4-hydroxy-4-oxobutane-2-sulfinate.

Molecular Properties

Compound Name4-hydroxy-4-oxobutane-2-sulfinate
PubChem CID13227332
Molecular FormulaC4H7O4S-
Molecular Weight151.16 g/mol
Exact Mass151.01
IUPAC Name4-hydroxy-4-oxobutane-2-sulfinate
SMILESCC(CC(=O)O)S(=O)[O-]
InChIInChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyUUFYKSUMFIWPEF-UHFFFAOYSA-M
XLogP-0.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobutane-2-sulfinate?
The IUPAC name of 4-hydroxy-4-oxobutane-2-sulfinate (CID 13227332) is 4-hydroxy-4-oxobutane-2-sulfinate.
What is the SMILES notation for 4-hydroxy-4-oxobutane-2-sulfinate?
The canonical SMILES for 4-hydroxy-4-oxobutane-2-sulfinate is CC(CC(=O)O)S(=O)[O-].
What is the InChIKey of 4-hydroxy-4-oxobutane-2-sulfinate?
The InChIKey is UUFYKSUMFIWPEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S/c1-3(9(7)8)2-4(5)6/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1.
What are the key properties of 4-hydroxy-4-oxobutane-2-sulfinate?
4-hydroxy-4-oxobutane-2-sulfinate has a molecular weight of 151.16 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobutane-2-sulfinate is sourced from PubChem (CID 13227332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).