[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C17H15FO5S — CID 7753150

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO5S/c1-24(21,22)11-12-2-4-14(5-3-12)17(20)23-10-16(19)13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyXXCOXKLWNMMWCM-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753150) has the molecular formula C17H15FO5S and a molecular weight of 350.37 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753150
Molecular FormulaC17H15FO5S
Molecular Weight350.37 g/mol
Exact Mass350.06
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO5S/c1-24(21,22)11-12-2-4-14(5-3-12)17(20)23-10-16(19)13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyXXCOXKLWNMMWCM-UHFFFAOYSA-N
XLogP2.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752869
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752881
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
butyl 4-(methylsulfonylmethyl)benzoate
CID 112723686
[2-(4-fluorophenyl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706150
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753150) is [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is XXCOXKLWNMMWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5S/c1-24(21,22)11-12-2-4-14(5-3-12)17(20)23-10-16(19)13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 350.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).