ethyl 2-(benzenesulfonyl)propanoate

C11H14O4S — CID 10728867

IUPACethyl 2-(benzenesulfonyl)propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-3-15-11(12)9(2)16(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJSPIMXILQNYRGW-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-(benzenesulfonyl)propanoate

ethyl 2-(benzenesulfonyl)propanoate (PubChem CID 10728867) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonyl)propanoate
PubChem CID10728867
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-(benzenesulfonyl)propanoate
SMILESCCOC(=O)C(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S/c1-3-15-11(12)9(2)16(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyJSPIMXILQNYRGW-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonyl)propanoate?
The IUPAC name of ethyl 2-(benzenesulfonyl)propanoate (CID 10728867) is ethyl 2-(benzenesulfonyl)propanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonyl)propanoate?
The canonical SMILES for ethyl 2-(benzenesulfonyl)propanoate is CCOC(=O)C(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonyl)propanoate?
The InChIKey is JSPIMXILQNYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-15-11(12)9(2)16(13,14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfonyl)propanoate?
ethyl 2-(benzenesulfonyl)propanoate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonyl)propanoate is sourced from PubChem (CID 10728867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).