ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate

C13H15FO5S — CID 64635409

IUPACethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-2-19-13(16)9-20(17,18)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyLDVMKURAQQMLEC-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.38
Rot. Bonds7

About ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate

ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate (PubChem CID 64635409) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
PubChem CID64635409
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Nameethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-2-19-13(16)9-20(17,18)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyLDVMKURAQQMLEC-UHFFFAOYSA-N
XLogP1.38
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
CID 64636915
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636356
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
CID 82182267
ethyl 2-(4-butanoylphenyl)sulfonylacetate
CID 82164709
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
CID 97158700
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625
ethyl 2-propylsulfonylacetate
CID 21245347
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
1-(4-fluorophenyl)-3-(2-methylphenyl)sulfonylpropan-1-one
CID 64635414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate (CID 64635409) is ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate?
The InChIKey is LDVMKURAQQMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-2-19-13(16)9-20(17,18)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate?
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate has a molecular weight of 302.32 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate is sourced from PubChem (CID 64635409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).