ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate

C12H13ClO5S — CID 56840533

IUPACethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO5S/c1-2-18-12(15)7-10(14)8-19(16,17)11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyHRZLEZUIUMCFJS-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.64
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate

ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate (PubChem CID 56840533) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
PubChem CID56840533
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Nameethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO5S/c1-2-18-12(15)7-10(14)8-19(16,17)11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3
InChIKeyHRZLEZUIUMCFJS-UHFFFAOYSA-N
XLogP1.64
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate (CID 56840533) is ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate is CCOC(=O)CC(=O)CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
The InChIKey is HRZLEZUIUMCFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-2-18-12(15)7-10(14)8-19(16,17)11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate?
ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate has a molecular weight of 304.75 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)sulfonyl-3-oxobutanoate is sourced from PubChem (CID 56840533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).