3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one

C24H18O4S — CID 11475133

IUPAC3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C24H18O4S/c1-29(26,27)20-14-12-19(13-15-20)23-21(17-8-4-2-5-9-17)16-22(28-24(23)25)18-10-6-3-7-11-18/h2-16H,1H3
InChIKeySNYOIDHVUOVRHA-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.04
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one

3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one (PubChem CID 11475133) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
PubChem CID11475133
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)oc2=O)cc1
InChIInChI=1S/C24H18O4S/c1-29(26,27)20-14-12-19(13-15-20)23-21(17-8-4-2-5-9-17)16-22(28-24(23)25)18-10-6-3-7-11-18/h2-16H,1H3
InChIKeySNYOIDHVUOVRHA-UHFFFAOYSA-N
XLogP5.04
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one (CID 11475133) is 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)oc2=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one?
The InChIKey is SNYOIDHVUOVRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S/c1-29(26,27)20-14-12-19(13-15-20)23-21(17-8-4-2-5-9-17)16-22(28-24(23)25)18-10-6-3-7-11-18/h2-16H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one?
3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one has a molecular weight of 402.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4,6-diphenylpyran-2-one is sourced from PubChem (CID 11475133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).