ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate

C13H15FO5S — CID 64636356

IUPACethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-3-19-12(15)8-20(17,18)9(2)13(16)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyLQAOLQABNVRSSE-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.37
Rot. Bonds6

About ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate

ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate (PubChem CID 64636356) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
PubChem CID64636356
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Nameethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-3-19-12(15)8-20(17,18)9(2)13(16)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyLQAOLQABNVRSSE-UHFFFAOYSA-N
XLogP1.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
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ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 4-fluorobenzoate;hydrochloride
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(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
(2S)-1-(4-bromophenyl)-2-ethylsulfonylpropan-1-one
CID 124508240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate (CID 64636356) is ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)C(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
The InChIKey is LQAOLQABNVRSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-3-19-12(15)8-20(17,18)9(2)13(16)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate?
ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate has a molecular weight of 302.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfonylacetate is sourced from PubChem (CID 64636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).