6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one

C24H17FO4S — CID 11281569

IUPAC6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17FO4S/c1-30(27,28)20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)29-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyZRSWEQHAUDNIHG-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.18
Rot. Bonds4

About 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one

6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (PubChem CID 11281569) has the molecular formula C24H17FO4S and a molecular weight of 420.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
PubChem CID11281569
Molecular FormulaC24H17FO4S
Molecular Weight420.46 g/mol
Exact Mass420.08
IUPAC Name6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H17FO4S/c1-30(27,28)20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)29-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyZRSWEQHAUDNIHG-UHFFFAOYSA-N
XLogP5.18
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The IUPAC name of 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (CID 11281569) is 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is CS(=O)(=O)c1ccc(-c2cc(-c3ccc(F)cc3)oc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The InChIKey is ZRSWEQHAUDNIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FO4S/c1-30(27,28)20-13-9-16(10-14-20)21-15-22(17-7-11-19(25)12-8-17)29-24(26)23(21)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one has a molecular weight of 420.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is sourced from PubChem (CID 11281569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).