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

C20H17F3O4S — CID 10024534

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17F3O4S/c1-19(2)18(24)16(13-5-4-6-14(11-13)20(21,22)23)17(27-19)12-7-9-15(10-8-12)28(3,25)26/h4-11H,1-3H3
InChIKeyARVWNKYCTOGYDP-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.36
Rot. Bonds3

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

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one (PubChem CID 10024534) has the molecular formula C20H17F3O4S and a molecular weight of 410.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
PubChem CID10024534
Molecular FormulaC20H17F3O4S
Molecular Weight410.41 g/mol
Exact Mass410.08
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17F3O4S/c1-19(2)18(24)16(13-5-4-6-14(11-13)20(21,22)23)17(27-19)12-7-9-15(10-8-12)28(3,25)26/h4-11H,1-3H3
InChIKeyARVWNKYCTOGYDP-UHFFFAOYSA-N
XLogP4.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.36
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
2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-p-tolyl-pyran-4-one
CID 9863426
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-phenyl-pyran-4-one
CID 9927909
3-(3-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9928728
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-(4-trifluoromethyl-phenyl)-pyran-4-one
CID 9931274

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one (CID 10024534) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
The InChIKey is ARVWNKYCTOGYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O4S/c1-19(2)18(24)16(13-5-4-6-14(11-13)20(21,22)23)17(27-19)12-7-9-15(10-8-12)28(3,25)26/h4-11H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one has a molecular weight of 410.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one is sourced from PubChem (CID 10024534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).