ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate

C12H14O5S — CID 3042011

IUPACethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S/c1-3-17-12(14)11(13)8-18(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyWQUGXFUEKQBFMQ-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.90
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate

ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate (PubChem CID 3042011) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate
PubChem CID3042011
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate
SMILESCCOC(=O)C(=O)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O5S/c1-3-17-12(14)11(13)8-18(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
InChIKeyWQUGXFUEKQBFMQ-UHFFFAOYSA-N
XLogP0.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.90
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-(4-methylphenyl)sulfonyl-2-oxopropanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate (CID 3042011) is ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate is CCOC(=O)C(=O)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate?
The InChIKey is WQUGXFUEKQBFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-3-17-12(14)11(13)8-18(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate?
ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate has a molecular weight of 270.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate is sourced from PubChem (CID 3042011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).