3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one

C19H15FO5S — CID 11234177

IUPAC3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H15FO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3
InChIKeyRQVVYXPUTAFVJV-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (PubChem CID 11234177) has the molecular formula C19H15FO5S and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
PubChem CID11234177
Molecular FormulaC19H15FO5S
Molecular Weight374.39 g/mol
Exact Mass374.06
IUPAC Name3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one
SMILESCc1cc(=O)c(Oc2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C19H15FO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3
InChIKeyRQVVYXPUTAFVJV-UHFFFAOYSA-N
XLogP3.95
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The IUPAC name of 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one (CID 11234177) is 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one.
What is the SMILES notation for 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The canonical SMILES for 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is Cc1cc(=O)c(Oc2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
The InChIKey is RQVVYXPUTAFVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FO5S/c1-12-11-17(21)19(25-15-7-5-14(20)6-8-15)18(24-12)13-3-9-16(10-4-13)26(2,22)23/h3-11H,1-2H3.
What are the key properties of 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one?
3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one has a molecular weight of 374.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-6-methyl-2-(4-methylsulfonylphenyl)pyran-4-one is sourced from PubChem (CID 11234177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).