2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone

C16H15FO4S — CID 11198044

IUPAC2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone
SMILESCc1cc(F)ccc1OCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H15FO4S/c1-11-9-13(17)5-8-16(11)21-10-15(18)12-3-6-14(7-4-12)22(2,19)20/h3-9H,10H2,1-2H3
InChIKeyUOMDHXGTOANKNW-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.80
Rot. Bonds5

About 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone

2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 11198044) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone
PubChem CID11198044
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone
SMILESCc1cc(F)ccc1OCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H15FO4S/c1-11-9-13(17)5-8-16(11)21-10-15(18)12-3-6-14(7-4-12)22(2,19)20/h3-9H,10H2,1-2H3
InChIKeyUOMDHXGTOANKNW-UHFFFAOYSA-N
XLogP2.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone (CID 11198044) is 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone is Cc1cc(F)ccc1OCC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is UOMDHXGTOANKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-11-9-13(17)5-8-16(11)21-10-15(18)12-3-6-14(7-4-12)22(2,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone?
2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 322.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenoxy)-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 11198044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).