4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one

C21H19FO4S — CID 11395056

IUPAC4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C21H19FO4S/c1-13(2)19-12-18(14-4-8-16(22)9-5-14)20(21(23)26-19)15-6-10-17(11-7-15)27(3,24)25/h4-13H,1-3H3
InChIKeySISPXFSWCVYARF-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.64
Rot. Bonds4

About 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one

4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one (PubChem CID 11395056) has the molecular formula C21H19FO4S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one
PubChem CID11395056
Molecular FormulaC21H19FO4S
Molecular Weight386.44 g/mol
Exact Mass386.10
IUPAC Name4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIInChI=1S/C21H19FO4S/c1-13(2)19-12-18(14-4-8-16(22)9-5-14)20(21(23)26-19)15-6-10-17(11-7-15)27(3,24)25/h4-13H,1-3H3
InChIKeySISPXFSWCVYARF-UHFFFAOYSA-N
XLogP4.64
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one (CID 11395056) is 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one is CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one?
The InChIKey is SISPXFSWCVYARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4S/c1-13(2)19-12-18(14-4-8-16(22)9-5-14)20(21(23)26-19)15-6-10-17(11-7-15)27(3,24)25/h4-13H,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one?
4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one has a molecular weight of 386.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-6-propan-2-ylpyran-2-one is sourced from PubChem (CID 11395056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).