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

C25H20O4S — CID 11223781

IUPAC6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O4S/c1-17-8-10-19(11-9-17)23-16-22(18-12-14-21(15-13-18)30(2,27)28)24(25(26)29-23)20-6-4-3-5-7-20/h3-16H,1-2H3
InChIKeyLRANBAYKACDWTK-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.35
Rot. Bonds4

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

6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (PubChem CID 11223781) has the molecular formula C25H20O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
PubChem CID11223781
Molecular FormulaC25H20O4S
Molecular Weight416.50 g/mol
Exact Mass416.11
IUPAC Name6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one
SMILESCc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C25H20O4S/c1-17-8-10-19(11-9-17)23-16-22(18-12-14-21(15-13-18)30(2,27)28)24(25(26)29-23)20-6-4-3-5-7-20/h3-16H,1-2H3
InChIKeyLRANBAYKACDWTK-UHFFFAOYSA-N
XLogP5.35
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The IUPAC name of 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one (CID 11223781) is 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one.
What is the SMILES notation for 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The canonical SMILES for 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
The InChIKey is LRANBAYKACDWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O4S/c1-17-8-10-19(11-9-17)23-16-22(18-12-14-21(15-13-18)30(2,27)28)24(25(26)29-23)20-6-4-3-5-7-20/h3-16H,1-2H3.
What are the key properties of 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one?
6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one has a molecular weight of 416.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-4-(4-methylsulfonylphenyl)-3-phenylpyran-2-one is sourced from PubChem (CID 11223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).