5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one

C20H16F4O3S — CID 18386112

IUPAC5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C20H16F4O3S/c1-19(2)18(25)16(11-5-4-6-13(9-11)20(22,23)24)17(27-19)12-7-8-15(28(3)26)14(21)10-12/h4-10H,1-3H3
InChIKeyNQXODBRBGDXLIX-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.83
Rot. Bonds3

About 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one

5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 18386112) has the molecular formula C20H16F4O3S and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID18386112
Molecular FormulaC20H16F4O3S
Molecular Weight412.40 g/mol
Exact Mass412.08
IUPAC Name5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C20H16F4O3S/c1-19(2)18(25)16(11-5-4-6-13(9-11)20(22,23)24)17(27-19)12-7-8-15(28(3)26)14(21)10-12/h4-10H,1-3H3
InChIKeyNQXODBRBGDXLIX-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 18386027
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 18385736
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620
[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
CID 174401900
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 59243643
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 18386112) is 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one is CS(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is NQXODBRBGDXLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4O3S/c1-19(2)18(25)16(11-5-4-6-13(9-11)20(22,23)24)17(27-19)12-7-8-15(28(3)26)14(21)10-12/h4-10H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one?
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 412.40 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 18386112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).