2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone

C15H12ClFO4S — CID 11279336

IUPAC2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)COc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H12ClFO4S/c1-22(19,20)12-5-2-10(3-6-12)14(18)9-21-15-7-4-11(16)8-13(15)17/h2-8H,9H2,1H3
InChIKeyQKAIMCLYBGXJJY-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone

2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 11279336) has the molecular formula C15H12ClFO4S and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID11279336
Molecular FormulaC15H12ClFO4S
Molecular Weight342.78 g/mol
Exact Mass342.01
IUPAC Name2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(C(=O)COc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C15H12ClFO4S/c1-22(19,20)12-5-2-10(3-6-12)14(18)9-21-15-7-4-11(16)8-13(15)17/h2-8H,9H2,1H3
InChIKeyQKAIMCLYBGXJJY-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone (CID 11279336) is 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(C(=O)COc2ccc(Cl)cc2F)cc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is QKAIMCLYBGXJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO4S/c1-22(19,20)12-5-2-10(3-6-12)14(18)9-21-15-7-4-11(16)8-13(15)17/h2-8H,9H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone?
2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 342.78 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenoxy)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 11279336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).