ethyl 3-(benzenesulfonyl)-2-oxopropanoate

C11H12O5S — CID 3042010

IUPACethyl 3-(benzenesulfonyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXIMPKBQDMYYNBM-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.59
Rot. Bonds5

About ethyl 3-(benzenesulfonyl)-2-oxopropanoate

ethyl 3-(benzenesulfonyl)-2-oxopropanoate (PubChem CID 3042010) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-2-oxopropanoate
PubChem CID3042010
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Nameethyl 3-(benzenesulfonyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12O5S/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXIMPKBQDMYYNBM-UHFFFAOYSA-N
XLogP0.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-2-oxopropanoate (CID 3042010) is ethyl 3-(benzenesulfonyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-2-oxopropanoate is CCOC(=O)C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-2-oxopropanoate?
The InChIKey is XIMPKBQDMYYNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-2-oxopropanoate?
ethyl 3-(benzenesulfonyl)-2-oxopropanoate has a molecular weight of 256.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-2-oxopropanoate is sourced from PubChem (CID 3042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).