ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate

C12H13ClO5S — CID 14923361

IUPACethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO5S/c1-2-18-12(15)8-19(16,17)7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyFEZRTUCZHUYEQH-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.50
Rot. Bonds6

About ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate

ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate (PubChem CID 14923361) has the molecular formula C12H13ClO5S and a molecular weight of 304.75 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate
PubChem CID14923361
Molecular FormulaC12H13ClO5S
Molecular Weight304.75 g/mol
Exact Mass304.02
IUPAC Nameethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO5S/c1-2-18-12(15)8-19(16,17)7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyFEZRTUCZHUYEQH-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate (CID 14923361) is ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate?
The InChIKey is FEZRTUCZHUYEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5S/c1-2-18-12(15)8-19(16,17)7-11(14)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate?
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate has a molecular weight of 304.75 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylacetate is sourced from PubChem (CID 14923361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).