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

C20H16F4O3S — CID 18386027

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cc(F)cc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C20H16F4O3S/c1-19(2)18(25)16(12-8-13(20(22,23)24)10-14(21)9-12)17(27-19)11-4-6-15(7-5-11)28(3)26/h4-10H,1-3H3
InChIKeyDXTRYYVSKFYGTL-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.83
Rot. Bonds3

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

4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (PubChem CID 18386027) has the molecular formula C20H16F4O3S and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
PubChem CID18386027
Molecular FormulaC20H16F4O3S
Molecular Weight412.40 g/mol
Exact Mass412.08
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
SMILESCS(=O)c1ccc(C2=C(c3cc(F)cc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C20H16F4O3S/c1-19(2)18(25)16(12-8-13(20(22,23)24)10-14(21)9-12)17(27-19)11-4-6-15(7-5-11)28(3)26/h4-10H,1-3H3
InChIKeyDXTRYYVSKFYGTL-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

5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 18385736
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
CID 70908651
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
4-(3,5-difluorophenyl)-5-(3,4-dimethylthiophen-2-yl)-2,2-dimethylfuran-3-one
CID 172821616
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
CID 18386099
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one (CID 18386027) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is CS(=O)c1ccc(C2=C(c3cc(F)cc(C(F)(F)F)c3)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
The InChIKey is DXTRYYVSKFYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4O3S/c1-19(2)18(25)16(12-8-13(20(22,23)24)10-14(21)9-12)17(27-19)11-4-6-15(7-5-11)28(3)26/h4-10H,1-3H3.
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)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 4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one is sourced from PubChem (CID 18386027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).