methylsulfonyl 3-oxobutanoate

C5H8O5S — CID 20822518

IUPACmethylsulfonyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OS(C)(=O)=O
InChIInChI=1S/C5H8O5S/c1-4(6)3-5(7)10-11(2,8)9/h3H2,1-2H3
InChIKeyLOIVMUJJULBFKY-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.53
Rot. Bonds3

About methylsulfonyl 3-oxobutanoate

methylsulfonyl 3-oxobutanoate (PubChem CID 20822518) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is methylsulfonyl 3-oxobutanoate.

Molecular Properties

Compound Namemethylsulfonyl 3-oxobutanoate
PubChem CID20822518
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Namemethylsulfonyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OS(C)(=O)=O
InChIInChI=1S/C5H8O5S/c1-4(6)3-5(7)10-11(2,8)9/h3H2,1-2H3
InChIKeyLOIVMUJJULBFKY-UHFFFAOYSA-N
XLogP-0.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methylsulfonyl 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 3-oxobutanoate?
The IUPAC name of methylsulfonyl 3-oxobutanoate (CID 20822518) is methylsulfonyl 3-oxobutanoate.
What is the SMILES notation for methylsulfonyl 3-oxobutanoate?
The canonical SMILES for methylsulfonyl 3-oxobutanoate is CC(=O)CC(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl 3-oxobutanoate?
The InChIKey is LOIVMUJJULBFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-4(6)3-5(7)10-11(2,8)9/h3H2,1-2H3.
What are the key properties of methylsulfonyl 3-oxobutanoate?
methylsulfonyl 3-oxobutanoate has a molecular weight of 180.18 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 3-oxobutanoate is sourced from PubChem (CID 20822518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).