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

C24H18O4S — CID 11292569

IUPAC4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H18O4S/c1-29(26,27)20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)28-24(25)23(21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyUECQDYSDNRXIAQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.04
Rot. Bonds4

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

4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one (PubChem CID 11292569) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one
PubChem CID11292569
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccccc2)cc1
InChIInChI=1S/C24H18O4S/c1-29(26,27)20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)28-24(25)23(21)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyUECQDYSDNRXIAQ-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 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one (CID 11292569) is 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one is CS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)oc(=O)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one?
The InChIKey is UECQDYSDNRXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O4S/c1-29(26,27)20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)28-24(25)23(21)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one?
4-(4-methylsulfonylphenyl)-3,6-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 4-(4-methylsulfonylphenyl)-3,6-diphenylpyran-2-one is sourced from PubChem (CID 11292569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).