4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one

C19H15F3O4S — CID 18385676

IUPAC4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2c(F)cccc2F)C1=O
InChIInChI=1S/C19H15F3O4S/c1-19(2)18(23)16(15-11(20)5-4-6-12(15)21)17(26-19)10-7-8-14(13(22)9-10)27(3,24)25/h4-9H,1-3H3
InChIKeyOUBIHSDQGOZVGR-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.75
Rot. Bonds3

About 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one

4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (PubChem CID 18385676) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
PubChem CID18385676
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2c(F)cccc2F)C1=O
InChIInChI=1S/C19H15F3O4S/c1-19(2)18(23)16(15-11(20)5-4-6-12(15)21)17(26-19)10-7-8-14(13(22)9-10)27(3,24)25/h4-9H,1-3H3
InChIKeyOUBIHSDQGOZVGR-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.75
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-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
CID 18385954
5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18385636
4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
CID 174401900
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031
2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385734

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (CID 18385676) is 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2c(F)cccc2F)C1=O.
What is the InChIKey of 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is OUBIHSDQGOZVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-19(2)18(23)16(15-11(20)5-4-6-12(15)21)17(26-19)10-7-8-14(13(22)9-10)27(3,24)25/h4-9H,1-3H3.
What are the key properties of 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 396.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 18385676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).