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

C21H20O5S — CID 11326591

IUPAC4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC(=O)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1
InChIInChI=1S/C21H20O5S/c1-13(22)15-6-5-7-16(12-15)18-19(26-21(2,3)20(18)23)14-8-10-17(11-9-14)27(4,24)25/h5-12H,1-4H3
InChIKeyUZMDRBXCKGDLMV-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.54
Rot. Bonds4

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

4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 11326591) has the molecular formula C21H20O5S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID11326591
Molecular FormulaC21H20O5S
Molecular Weight384.45 g/mol
Exact Mass384.10
IUPAC Name4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC(=O)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1
InChIInChI=1S/C21H20O5S/c1-13(22)15-6-5-7-16(12-15)18-19(26-21(2,3)20(18)23)14-8-10-17(11-9-14)27(4,24)25/h5-12H,1-4H3
InChIKeyUZMDRBXCKGDLMV-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 11326591) is 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC(=O)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1.
What is the InChIKey of 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is UZMDRBXCKGDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S/c1-13(22)15-6-5-7-16(12-15)18-19(26-21(2,3)20(18)23)14-8-10-17(11-9-14)27(4,24)25/h5-12H,1-4H3.
What are the key properties of 4-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-(3-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-(3-acetylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 11326591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).