5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one

C19H17FO4S — CID 11222135

IUPAC5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H17FO4S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(24-19)13-9-10-15(14(20)11-13)25(3,22)23/h4-11H,1-3H3
InChIKeyCKKYCUXJFUYTIV-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.48
Rot. Bonds3

About 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one

5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one (PubChem CID 11222135) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
PubChem CID11222135
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H17FO4S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(24-19)13-9-10-15(14(20)11-13)25(3,22)23/h4-11H,1-3H3
InChIKeyCKKYCUXJFUYTIV-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.48
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
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
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
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methoxy-5-methyl-5H-furan-2-one
CID 21472747
5-Ethoxy-3-(4-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472750
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The IUPAC name of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one (CID 11222135) is 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The canonical SMILES for 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O.
What is the InChIKey of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The InChIKey is CKKYCUXJFUYTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(24-19)13-9-10-15(14(20)11-13)25(3,22)23/h4-11H,1-3H3.
What are the key properties of 5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethyl-4-phenylfuran-3-one has a molecular weight of 360.41 g/mol, XLogP of 3.48, 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)-2,2-dimethyl-4-phenylfuran-3-one is sourced from PubChem (CID 11222135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).