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

C19H16F2O4S — CID 11257439

IUPAC5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C19H16F2O4S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(25-19)12-7-8-15(14(21)10-12)26(3,23)24/h4-10H,1-3H3
InChIKeyANVAJBSLBUKAOY-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.61
Rot. Bonds3

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

5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 11257439) has the molecular formula C19H16F2O4S and a molecular weight of 378.40 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
PubChem CID11257439
Molecular FormulaC19H16F2O4S
Molecular Weight378.40 g/mol
Exact Mass378.07
IUPAC Name5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C19H16F2O4S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(25-19)12-7-8-15(14(21)10-12)26(3,23)24/h4-10H,1-3H3
InChIKeyANVAJBSLBUKAOY-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Polmacoxib
CID 9841854
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one (CID 11257439) is 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(F)c2)C1=O.
What is the InChIKey of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is ANVAJBSLBUKAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S/c1-19(2)18(22)16(11-5-4-6-13(20)9-11)17(25-19)12-7-8-15(14(21)10-12)26(3,23)24/h4-10H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 378.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 11257439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).