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

C19H15F3O4S — CID 11418045

IUPAC4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C19H15F3O4S/c1-19(2)18(23)16(11-6-12(20)9-13(21)7-11)17(26-19)10-4-5-15(14(22)8-10)27(3,24)25/h4-9H,1-3H3
InChIKeyPRUCNVIZYJTZHZ-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.75
Rot. Bonds3

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

4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (PubChem CID 11418045) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
PubChem CID11418045
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C19H15F3O4S/c1-19(2)18(23)16(11-6-12(20)9-13(21)7-11)17(26-19)10-4-5-15(14(22)8-10)27(3,24)25/h4-9H,1-3H3
InChIKeyPRUCNVIZYJTZHZ-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (CID 11418045) is 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is PRUCNVIZYJTZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-19(2)18(23)16(11-6-12(20)9-13(21)7-11)17(26-19)10-4-5-15(14(22)8-10)27(3,24)25/h4-9H,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
4-(3,5-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-(3,5-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 11418045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).