methylsulfonyl butanoate

C5H10O4S — CID 21440296

IUPACmethylsulfonyl butanoate
SMILESCCCC(=O)OS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H2,1-2H3
InChIKeyGEFPIAFEJCOLSY-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.29
Rot. Bonds3

About methylsulfonyl butanoate

methylsulfonyl butanoate (PubChem CID 21440296) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is methylsulfonyl butanoate.

Molecular Properties

Compound Namemethylsulfonyl butanoate
PubChem CID21440296
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Namemethylsulfonyl butanoate
SMILESCCCC(=O)OS(C)(=O)=O
InChIInChI=1S/C5H10O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H2,1-2H3
InChIKeyGEFPIAFEJCOLSY-UHFFFAOYSA-N
XLogP0.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methylsulfonyl butanoate with MolForge

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

Launch Full Analysis

Related Compounds

Methanesulfonic acid propionyl ester
CID 12759518
Methyl-thio butyrate
CID 19823115
Busulfon
CID 129633164
3-Fluoropropylsulfonyl butanoate
CID 174722055
Methylsulfonyl 2-methylpropanoate
CID 12759517
Mesylate propionate
CID 20534691
1-Methoxy-1-oxobutane-2-sulfonate
CID 20658655
2-Sulfonatobutanoate
CID 20658667
Methylsulfonyl 3-oxobutanoate
CID 20822518
Methylsulfonyl propaneperoxoate
CID 21466678
Methylsulfonyl butaneperoxoate
CID 23227430
3-Sulfonatobutanoate
CID 57669292

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl butanoate?
The IUPAC name of methylsulfonyl butanoate (CID 21440296) is methylsulfonyl butanoate.
What is the SMILES notation for methylsulfonyl butanoate?
The canonical SMILES for methylsulfonyl butanoate is CCCC(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl butanoate?
The InChIKey is GEFPIAFEJCOLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-3-4-5(6)9-10(2,7)8/h3-4H2,1-2H3.
What are the key properties of methylsulfonyl butanoate?
methylsulfonyl butanoate has a molecular weight of 166.20 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl butanoate is sourced from PubChem (CID 21440296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).