4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one

C21H21FO4S — CID 142097958

IUPAC4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
SMILESCCc1cc(C2=C(c3ccc(F)cc3)C(=O)OC2(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C21H21FO4S/c1-5-13-12-15(8-11-17(13)27(4,24)25)19-18(20(23)26-21(19,2)3)14-6-9-16(22)10-7-14/h6-12H,5H2,1-4H3
InChIKeyFAUPAEPTBUDZOU-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.04
Rot. Bonds4

About 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one

4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one (PubChem CID 142097958) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
PubChem CID142097958
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
SMILESCCc1cc(C2=C(c3ccc(F)cc3)C(=O)OC2(C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C21H21FO4S/c1-5-13-12-15(8-11-17(13)27(4,24)25)19-18(20(23)26-21(19,2)3)14-6-9-16(22)10-7-14/h6-12H,5H2,1-4H3
InChIKeyFAUPAEPTBUDZOU-UHFFFAOYSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The IUPAC name of 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one (CID 142097958) is 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one is CCc1cc(C2=C(c3ccc(F)cc3)C(=O)OC2(C)C)ccc1S(C)(=O)=O.
What is the InChIKey of 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The InChIKey is FAUPAEPTBUDZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-5-13-12-15(8-11-17(13)27(4,24)25)19-18(20(23)26-21(19,2)3)14-6-9-16(22)10-7-14/h6-12H,5H2,1-4H3.
What are the key properties of 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one is sourced from PubChem (CID 142097958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).