3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one

C19H13F5O4S — CID 18754853

IUPAC3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1C(F)(F)F
InChIInChI=1S/C19H13F5O4S/c1-9-5-10(3-4-13(9)19(22,23)24)16-12(8-28-18(16)25)11-6-14(20)17(15(21)7-11)29(2,26)27/h3-7H,8H2,1-2H3
InChIKeyQGSKMENVUFVAGE-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.16
Rot. Bonds3

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

3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one (PubChem CID 18754853) has the molecular formula C19H13F5O4S and a molecular weight of 432.37 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one
PubChem CID18754853
Molecular FormulaC19H13F5O4S
Molecular Weight432.37 g/mol
Exact Mass432.05
IUPAC Name3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1C(F)(F)F
InChIInChI=1S/C19H13F5O4S/c1-9-5-10(3-4-13(9)19(22,23)24)16-12(8-28-18(16)25)11-6-14(20)17(15(21)7-11)29(2,26)27/h3-7H,8H2,1-2H3
InChIKeyQGSKMENVUFVAGE-UHFFFAOYSA-N
XLogP4.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.16
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

4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754596
2,6-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22746827
4-[4-(3,5-dimethylphenyl)-5-oxo-2H-furan-3-yl]-2,6-difluorobenzenesulfonamide
CID 22746313
2,6-difluoro-4-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-2H-furan-3-yl]benzenesulfonamide
CID 22747367
4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754719
2,6-difluoro-4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745720
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
CID 10178375
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 18754620
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745443
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 162551925
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one (CID 18754853) is 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one is Cc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1C(F)(F)F.
What is the InChIKey of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The InChIKey is QGSKMENVUFVAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5O4S/c1-9-5-10(3-4-13(9)19(22,23)24)16-12(8-28-18(16)25)11-6-14(20)17(15(21)7-11)29(2,26)27/h3-7H,8H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one?
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one has a molecular weight of 432.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 18754853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).