ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate

C13H14F2O5S — CID 64636166

IUPACethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O5S/c1-3-20-12(16)7-21(18,19)8(2)13(17)9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyIJBMQSHBVGRYNP-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate

ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate (PubChem CID 64636166) has the molecular formula C13H14F2O5S and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
PubChem CID64636166
Molecular FormulaC13H14F2O5S
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Nameethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O5S/c1-3-20-12(16)7-21(18,19)8(2)13(17)9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyIJBMQSHBVGRYNP-UHFFFAOYSA-N
XLogP1.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
2-butan-2-ylsulfonyl-1-(3,4-difluorophenyl)ethanone
CID 64643753
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
1-(3,4-difluorophenyl)-2-[methyl(2-methylbutyl)amino]propan-1-one
CID 43796194
2-[[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]-ethylamino]-N,N-dimethylacetamide
CID 62035540
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
2-butan-2-ylsulfinyl-1-(3,4-difluorophenyl)propan-1-one
CID 64640863
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
CID 116573820
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate (CID 64636166) is ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The InChIKey is IJBMQSHBVGRYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O5S/c1-3-20-12(16)7-21(18,19)8(2)13(17)9-4-5-10(14)11(15)6-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate has a molecular weight of 320.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate is sourced from PubChem (CID 64636166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).