4-hydroxy-4-oxobutane-2-sulfonate

C4H7O5S- — CID 22886244

IUPAC4-hydroxy-4-oxobutane-2-sulfonate
SMILESCC(CC(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyMUMCSFQRCYXZJB-UHFFFAOYSA-M
MW167.16 g/mol
LogP-0.61
Rot. Bonds3

About 4-hydroxy-4-oxobutane-2-sulfonate

4-hydroxy-4-oxobutane-2-sulfonate (PubChem CID 22886244) has the molecular formula C4H7O5S- and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-hydroxy-4-oxobutane-2-sulfonate.

Molecular Properties

Compound Name4-hydroxy-4-oxobutane-2-sulfonate
PubChem CID22886244
Molecular FormulaC4H7O5S-
Molecular Weight167.16 g/mol
Exact Mass167.00
IUPAC Name4-hydroxy-4-oxobutane-2-sulfonate
SMILESCC(CC(=O)O)S(=O)(=O)[O-]
InChIInChI=1S/C4H8O5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyMUMCSFQRCYXZJB-UHFFFAOYSA-M
XLogP-0.61
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobutane-2-sulfonate?
The IUPAC name of 4-hydroxy-4-oxobutane-2-sulfonate (CID 22886244) is 4-hydroxy-4-oxobutane-2-sulfonate.
What is the SMILES notation for 4-hydroxy-4-oxobutane-2-sulfonate?
The canonical SMILES for 4-hydroxy-4-oxobutane-2-sulfonate is CC(CC(=O)O)S(=O)(=O)[O-].
What is the InChIKey of 4-hydroxy-4-oxobutane-2-sulfonate?
The InChIKey is MUMCSFQRCYXZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O5S/c1-3(2-4(5)6)10(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)/p-1.
What are the key properties of 4-hydroxy-4-oxobutane-2-sulfonate?
4-hydroxy-4-oxobutane-2-sulfonate has a molecular weight of 167.16 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobutane-2-sulfonate is sourced from PubChem (CID 22886244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).