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

C20H17FO5S — CID 10221859

IUPAC3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(F)c1
InChIInChI=1S/C20H17FO5S/c1-12-4-9-18(16(21)10-12)26-20-17(22)11-13(2)25-19(20)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3
InChIKeyJAIOAMPOGJIYQK-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.26
Rot. Bonds4

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

3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 10221859) has the molecular formula C20H17FO5S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID10221859
Molecular FormulaC20H17FO5S
Molecular Weight388.42 g/mol
Exact Mass388.08
IUPAC Name3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(F)c1
InChIInChI=1S/C20H17FO5S/c1-12-4-9-18(16(21)10-12)26-20-17(22)11-13(2)25-19(20)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3
InChIKeyJAIOAMPOGJIYQK-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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Related Compounds

2-Fluoro-4-[2-(4-methanesulfonyl-phenyl)-cyclopent-1-enyl]-1-methoxy-benzene
CID 9902810
3-(2,4-Difluoro-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9865298
3-(4-bromo-2-fluorophenoxy)-6-methyl-2-(4-(methylsulfinyl)phenyl)-4H-pyran-4-one
CID 9867708
3-(3,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 9908624
3-(4-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9929562
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenoxy-5H-furan-2-one
CID 9950669
3-(4-Fluoro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10110822
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-o-tolyloxy-pyran-4-one
CID 10133741
3-(4-Bromo-2-fluoro-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10138952
3-(3-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156369
3-(3,5-Difluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10200639
3-(2,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 10200640

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 10221859) is 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)oc(C)cc2=O)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is JAIOAMPOGJIYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5S/c1-12-4-9-18(16(21)10-12)26-20-17(22)11-13(2)25-19(20)14-5-7-15(8-6-14)27(3,23)24/h4-11H,1-3H3.
What are the key properties of 3-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(2-fluoro-4-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-(2-fluoro-4-methylphenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 10221859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).