ethyl 3-(benzenesulfonyl)propanoate

C11H14O4S — CID 14936371

IUPACethyl 3-(benzenesulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNPNHCYWSZYRMEL-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds5

About ethyl 3-(benzenesulfonyl)propanoate

ethyl 3-(benzenesulfonyl)propanoate (PubChem CID 14936371) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)propanoate
PubChem CID14936371
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Nameethyl 3-(benzenesulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyNPNHCYWSZYRMEL-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(benzenesulfonyl)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 3-(benzenesulfonyl)propanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)propanoate (CID 14936371) is ethyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)propanoate is CCOC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)propanoate?
The InChIKey is NPNHCYWSZYRMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-2-15-11(12)8-9-16(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)propanoate?
ethyl 3-(benzenesulfonyl)propanoate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 14936371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).