methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate

C13H15FO5S — CID 64636915

IUPACmethyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-19-13(16)9-20(17,18)8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyFNUMYLQPPSHFNI-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.38
Rot. Bonds7

About methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate

methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate (PubChem CID 64636915) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
PubChem CID64636915
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Namemethyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO5S/c1-19-13(16)9-20(17,18)8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyFNUMYLQPPSHFNI-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

1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
CID 64644323
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
1-(4-fluorophenyl)-5-methoxyhexan-1-one
CID 145375839
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
4-ethylsulfonyl-1-phenylbutan-1-one
CID 61057259
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
methyl 2-[3-(2-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618124
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfonylpropanethioamide
CID 82182267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate (CID 64636915) is methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate is COC(=O)CS(=O)(=O)CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate?
The InChIKey is FNUMYLQPPSHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-19-13(16)9-20(17,18)8-2-3-12(15)10-4-6-11(14)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate?
methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]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 methyl 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfonylacetate is sourced from PubChem (CID 64636915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).