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

C24H17NO6S — CID 11190068

IUPAC3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIInChI=1S/C24H17NO6S/c1-32(29,30)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(31-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3
InChIKeyXJZDQMGPHSDCSY-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.95
Rot. Bonds5

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

3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one (PubChem CID 11190068) has the molecular formula C24H17NO6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
PubChem CID11190068
Molecular FormulaC24H17NO6S
Molecular Weight447.47 g/mol
Exact Mass447.08
IUPAC Name3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1
InChIInChI=1S/C24H17NO6S/c1-32(29,30)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(31-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3
InChIKeyXJZDQMGPHSDCSY-UHFFFAOYSA-N
XLogP4.95
TPSA107.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The IUPAC name of 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one (CID 11190068) is 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc([N+](=O)[O-])cc3)oc2=O)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
The InChIKey is XJZDQMGPHSDCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6S/c1-32(29,30)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(31-24(23)26)17-7-11-19(12-8-17)25(27)28/h2-15H,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one?
3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one has a molecular weight of 447.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11190068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).