4-methylsulfonyl-3-oxobutanoic acid

C5H8O5S — CID 21296741

IUPAC4-methylsulfonyl-3-oxobutanoic acid
SMILESCS(=O)(=O)CC(=O)CC(=O)O
InChIInChI=1S/C5H8O5S/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeySXKQBXKNFAXTKJ-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.93
Rot. Bonds4

About 4-methylsulfonyl-3-oxobutanoic acid

4-methylsulfonyl-3-oxobutanoic acid (PubChem CID 21296741) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is 4-methylsulfonyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-3-oxobutanoic acid
PubChem CID21296741
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Name4-methylsulfonyl-3-oxobutanoic acid
SMILESCS(=O)(=O)CC(=O)CC(=O)O
InChIInChI=1S/C5H8O5S/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeySXKQBXKNFAXTKJ-UHFFFAOYSA-N
XLogP-0.93
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-oxobutanoic acid?
The IUPAC name of 4-methylsulfonyl-3-oxobutanoic acid (CID 21296741) is 4-methylsulfonyl-3-oxobutanoic acid.
What is the SMILES notation for 4-methylsulfonyl-3-oxobutanoic acid?
The canonical SMILES for 4-methylsulfonyl-3-oxobutanoic acid is CS(=O)(=O)CC(=O)CC(=O)O.
What is the InChIKey of 4-methylsulfonyl-3-oxobutanoic acid?
The InChIKey is SXKQBXKNFAXTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 4-methylsulfonyl-3-oxobutanoic acid?
4-methylsulfonyl-3-oxobutanoic acid has a molecular weight of 180.18 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-oxobutanoic acid is sourced from PubChem (CID 21296741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).