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

C18H11F5O4S — CID 18754620

IUPAC3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C18H11F5O4S/c1-28(25,26)15-7-13(19)11(6-14(15)20)12-8-27-17(24)16(12)9-2-4-10(5-3-9)18(21,22)23/h2-7H,8H2,1H3
InChIKeyMANPTPUWARCDDV-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.85
Rot. Bonds3

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

3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one (PubChem CID 18754620) has the molecular formula C18H11F5O4S and a molecular weight of 418.34 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
PubChem CID18754620
Molecular FormulaC18H11F5O4S
Molecular Weight418.34 g/mol
Exact Mass418.03
IUPAC Name3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C18H11F5O4S/c1-28(25,26)15-7-13(19)11(6-14(15)20)12-8-27-17(24)16(12)9-2-4-10(5-3-9)18(21,22)23/h2-7H,8H2,1H3
InChIKeyMANPTPUWARCDDV-UHFFFAOYSA-N
XLogP3.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.85
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

2,5-difluoro-4-[5-oxo-4-[4-(trifluoromethyl)phenyl]-2H-furan-3-yl]benzenesulfonamide
CID 22745488
4-(3,5-dichlorophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754519
4-[4-(4-chlorophenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745672
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
4-[4-(4-cyanophenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22746089
2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745443
4-[4-(3-cyano-4-methylphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745839
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 18754853
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 10292154
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
CID 10178375
4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754596

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The IUPAC name of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one (CID 18754620) is 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one.
What is the SMILES notation for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The canonical SMILES for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one is CS(=O)(=O)c1cc(F)c(C2=C(c3ccc(C(F)(F)F)cc3)C(=O)OC2)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
The InChIKey is MANPTPUWARCDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O4S/c1-28(25,26)15-7-13(19)11(6-14(15)20)12-8-27-17(24)16(12)9-2-4-10(5-3-9)18(21,22)23/h2-7H,8H2,1H3.
What are the key properties of 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one?
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one has a molecular weight of 418.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one is sourced from PubChem (CID 18754620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).