ethyl 2-(benzenesulfonyloxy)propanoate

C11H14O5S — CID 12761543

IUPACethyl 2-(benzenesulfonyloxy)propanoate
SMILESCCOC(=O)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O5S/c1-3-15-11(12)9(2)16-17(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJNDLPDSDAZEUDH-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.34
Rot. Bonds5

About ethyl 2-(benzenesulfonyloxy)propanoate

ethyl 2-(benzenesulfonyloxy)propanoate (PubChem CID 12761543) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyloxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyloxy)propanoate
PubChem CID12761543
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-(benzenesulfonyloxy)propanoate
SMILESCCOC(=O)C(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O5S/c1-3-15-11(12)9(2)16-17(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJNDLPDSDAZEUDH-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(benzenesulfonyloxy)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 ethyl 2-(benzenesulfonyloxy)propanoate?
The IUPAC name of ethyl 2-(benzenesulfonyloxy)propanoate (CID 12761543) is ethyl 2-(benzenesulfonyloxy)propanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyloxy)propanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyloxy)propanoate is CCOC(=O)C(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyloxy)propanoate?
The InChIKey is JNDLPDSDAZEUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-3-15-11(12)9(2)16-17(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyloxy)propanoate?
ethyl 2-(benzenesulfonyloxy)propanoate has a molecular weight of 258.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyloxy)propanoate is sourced from PubChem (CID 12761543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).