sulfonylmethyl propanoate

C4H6O4S — CID 150079082

IUPACsulfonylmethyl propanoate
SMILESCCC(=O)OC=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-2-4(5)8-3-9(6)7/h3H,2H2,1H3
InChIKeyDQWQEFLQZSZLMJ-UHFFFAOYSA-N
MW150.16 g/mol
LogP-0.42
Rot. Bonds2

About sulfonylmethyl propanoate

sulfonylmethyl propanoate (PubChem CID 150079082) has the molecular formula C4H6O4S and a molecular weight of 150.16 g/mol. Its IUPAC name is sulfonylmethyl propanoate.

Molecular Properties

Compound Namesulfonylmethyl propanoate
PubChem CID150079082
Molecular FormulaC4H6O4S
Molecular Weight150.16 g/mol
Exact Mass150.00
IUPAC Namesulfonylmethyl propanoate
SMILESCCC(=O)OC=S(=O)=O
InChIInChI=1S/C4H6O4S/c1-2-4(5)8-3-9(6)7/h3H,2H2,1H3
InChIKeyDQWQEFLQZSZLMJ-UHFFFAOYSA-N
XLogP-0.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sulfonylmethyl propanoate 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 sulfonylmethyl propanoate?
The IUPAC name of sulfonylmethyl propanoate (CID 150079082) is sulfonylmethyl propanoate.
What is the SMILES notation for sulfonylmethyl propanoate?
The canonical SMILES for sulfonylmethyl propanoate is CCC(=O)OC=S(=O)=O.
What is the InChIKey of sulfonylmethyl propanoate?
The InChIKey is DQWQEFLQZSZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-2-4(5)8-3-9(6)7/h3H,2H2,1H3.
What are the key properties of sulfonylmethyl propanoate?
sulfonylmethyl propanoate has a molecular weight of 150.16 g/mol, XLogP of -0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfonylmethyl propanoate is sourced from PubChem (CID 150079082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).