3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C19H17FO4S — CID 10109155

IUPAC3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyKGYGSHCQSDKRMR-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.48
Rot. Bonds3

About 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10109155) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10109155
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyKGYGSHCQSDKRMR-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

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
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
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenylsulfanyl-5H-furan-2-one
CID 10199429
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
4-[4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]benzene-1-sulfonamide
CID 15524017

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10109155) is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is KGYGSHCQSDKRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-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 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10109155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).