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

C40H38F2O6S2 — CID 158038502

IUPAC4-(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
SMILESCSc1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1C.Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H19FO4S.C20H19FO2S/c1-12-10-14(8-9-16(12)26(4,23)24)18-17(19(22)20(2,3)25-18)13-6-5-7-15(21)11-13;1-12-10-14(8-9-16(12)24-4)18-17(19(22)20(2,3)23-18)13-6-5-7-15(21)11-13/h5-11H,1-4H3;5-11H,1-4H3
InChIKeyFIBGQOQSDGIKLT-UHFFFAOYSA-N
MW716.87 g/mol
LogP8.89
Rot. Bonds6

About 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

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 (PubChem CID 158038502) has the molecular formula C40H38F2O6S2 and a molecular weight of 716.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158038502
Molecular FormulaC40H38F2O6S2
Molecular Weight716.87 g/mol
Exact Mass716.21
IUPAC Name4-(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
SMILESCSc1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1C.Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O
InChIInChI=1S/C20H19FO4S.C20H19FO2S/c1-12-10-14(8-9-16(12)26(4,23)24)18-17(19(22)20(2,3)25-18)13-6-5-7-15(21)11-13;1-12-10-14(8-9-16(12)24-4)18-17(19(22)20(2,3)23-18)13-6-5-7-15(21)11-13/h5-11H,1-4H3;5-11H,1-4H3
InChIKeyFIBGQOQSDGIKLT-UHFFFAOYSA-N
XLogP8.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
CID 174434196
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
CID 10178375
5-(3-chloro-4-methylsulfanylphenyl)-4-(3-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18386046
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 18385954
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18385636
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1C.Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is FIBGQOQSDGIKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4S.C20H19FO2S/c1-12-10-14(8-9-16(12)26(4,23)24)18-17(19(22)20(2,3)25-18)13-6-5-7-15(21)11-13;1-12-10-14(8-9-16(12)24-4)18-17(19(22)20(2,3)23-18)13-6-5-7-15(21)11-13/h5-11H,1-4H3;5-11H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 716.87 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158038502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).