3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C20H17FO5S — CID 10110822

IUPAC3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(F)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H17FO5S/c1-12-10-15(21)6-9-18(12)26-20-17(22)11-13(2)25-19(20)14-4-7-16(8-5-14)27(3,23)24/h4-11H,1-3H3
InChIKeyOETIMMSWPHDTTA-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.26
Rot. Bonds4

About 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10110822) has the molecular formula C20H17FO5S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10110822
Molecular FormulaC20H17FO5S
Molecular Weight388.42 g/mol
Exact Mass388.08
IUPAC Name3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(F)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C20H17FO5S/c1-12-10-15(21)6-9-18(12)26-20-17(22)11-13(2)25-19(20)14-4-7-16(8-5-14)27(3,23)24/h4-11H,1-3H3
InChIKeyOETIMMSWPHDTTA-UHFFFAOYSA-N
XLogP4.26
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10110822) is 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Oc2ccc(F)cc2C)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is OETIMMSWPHDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5S/c1-12-10-15(21)6-9-18(12)26-20-17(22)11-13(2)25-19(20)14-4-7-16(8-5-14)27(3,23)24/h4-11H,1-3H3.
What are the key properties of 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 388.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10110822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).