[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate

C19H19FO6S — CID 9100954

IUPAC[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO6S/c1-19(2,26-15-8-6-14(20)7-9-15)18(22)25-12-17(21)13-4-10-16(11-5-13)27(3,23)24/h4-11H,12H2,1-3H3
InChIKeyWDVSHSHABGVWJW-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.81
Rot. Bonds7

About [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate

[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate (PubChem CID 9100954) has the molecular formula C19H19FO6S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
PubChem CID9100954
Molecular FormulaC19H19FO6S
Molecular Weight394.42 g/mol
Exact Mass394.09
IUPAC Name[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO6S/c1-19(2,26-15-8-6-14(20)7-9-15)18(22)25-12-17(21)13-4-10-16(11-5-13)27(3,23)24/h4-11H,12H2,1-3H3
InChIKeyWDVSHSHABGVWJW-UHFFFAOYSA-N
XLogP2.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-fluorophenoxy)-2-methylpropanoyl]oxypropyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 70876323
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744622
4-oxopentyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78846639
1-(4-fluorophenyl)-2-(4-methylsulfonylphenoxy)propan-1-one
CID 51174584
2-(4-fluorophenoxy)-N-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 87011295
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 9458334
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonylamino]butanoate
CID 7993662
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The IUPAC name of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate (CID 9100954) is [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate.
What is the SMILES notation for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The canonical SMILES for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate?
The InChIKey is WDVSHSHABGVWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO6S/c1-19(2,26-15-8-6-14(20)7-9-15)18(22)25-12-17(21)13-4-10-16(11-5-13)27(3,23)24/h4-11H,12H2,1-3H3.
What are the key properties of [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate?
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate has a molecular weight of 394.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 9100954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).