ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate

C13H15ClO6S — CID 132531056

IUPACethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H15ClO6S/c1-4-19-12(16)13(3,9(2)15)20-21(17,18)11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3
InChIKeyAHCAGMCVJPPUCU-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.96
Rot. Bonds6

About ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate

ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate (PubChem CID 132531056) has the molecular formula C13H15ClO6S and a molecular weight of 334.78 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
PubChem CID132531056
Molecular FormulaC13H15ClO6S
Molecular Weight334.78 g/mol
Exact Mass334.03
IUPAC Nameethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C13H15ClO6S/c1-4-19-12(16)13(3,9(2)15)20-21(17,18)11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3
InChIKeyAHCAGMCVJPPUCU-UHFFFAOYSA-N
XLogP1.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[N-(p-chlorophenylsulfonyl)acetimidoyl-oxy]-3-oxobutanoate
CID 73062799
Ethyl 2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 132531052
ethyl (2S)-2-(benzenesulfonyloxy)-2-methyl-3-oxobutanoate
CID 162401099
ethyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate
CID 162401100
methyl (2S)-2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxopentanoate
CID 162401101
(5,5-Dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-chlorobenzenesulfonate
CID 45266880
Ethyl 2-(4-chlorophenyl)sulfonyloxy-2-hydroxypropanoate
CID 20203639
Oxolan-2-ylmethyl 2-(4-chlorophenyl)sulfonyloxypropanoate
CID 21643475
Ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
CID 56840533
[(3S)-2-oxooxolan-3-yl] 4-chlorobenzenesulfonate
CID 87432439
[(2S)-oxolan-2-yl]methyl 2-(4-chlorophenyl)sulfonyloxypropanoate
CID 88611360
oxolan-2-ylmethyl (2S)-2-(4-chlorophenyl)sulfonyloxypropanoate
CID 88611361

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate (CID 132531056) is ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(OS(=O)(=O)c1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
The InChIKey is AHCAGMCVJPPUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO6S/c1-4-19-12(16)13(3,9(2)15)20-21(17,18)11-7-5-10(14)6-8-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate?
ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate has a molecular weight of 334.78 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfonyloxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 132531056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).