4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C21H20O5S — CID 11222843

IUPAC4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1
InChIInChI=1S/C21H20O5S/c1-13(22)14-5-7-15(8-6-14)18-19(26-21(2,3)20(18)23)16-9-11-17(12-10-16)27(4,24)25/h5-12H,1-4H3
InChIKeyCKUOBHLRNGAPLL-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.54
Rot. Bonds4

About 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11222843) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11222843
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1
InChIInChI=1S/C21H20O5S/c1-13(22)14-5-7-15(8-6-14)18-19(26-21(2,3)20(18)23)16-9-11-17(12-10-16)27(4,24)25/h5-12H,1-4H3
InChIKeyCKUOBHLRNGAPLL-UHFFFAOYSA-N
XLogP3.54
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Polmacoxib
CID 9841854
1,3-Diarylprop-2-yn-1-one, 13p
CID 11559217
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-p-tolyl-pyran-4-one
CID 9863426
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-phenyl-pyran-4-one
CID 9927909

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 11222843) is 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC(=O)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is CKUOBHLRNGAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-13(22)14-5-7-15(8-6-14)18-19(26-21(2,3)20(18)23)16-9-11-17(12-10-16)27(4,24)25/h5-12H,1-4H3.
What are the key properties of 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 384.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11222843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).