ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate

C12H14O5S — CID 10707156

IUPACethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-3-17-12(14)11(18(2,15)16)10(13)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
InChIKeyRZUQIHDBTJAOGG-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.85
Rot. Bonds5

About ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate

ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate (PubChem CID 10707156) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
PubChem CID10707156
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Nameethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C12H14O5S/c1-3-17-12(14)11(18(2,15)16)10(13)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3
InChIKeyRZUQIHDBTJAOGG-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromophenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 141375237
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
benzene;2,2-diethoxy-1-phenylethanone;hydrate
CID 174859350
1-phenyl-2-propoxypropan-1-one
CID 43801137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate (CID 10707156) is ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate?
The InChIKey is RZUQIHDBTJAOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-3-17-12(14)11(18(2,15)16)10(13)9-7-5-4-6-8-9/h4-8,11H,3H2,1-2H3.
What are the key properties of ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate?
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate has a molecular weight of 270.31 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 10707156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).