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

C19H16F2O4S — CID 10156493

IUPAC4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C19H16F2O4S/c1-19(2)17(14-9-8-13(10-15(14)21)26(3,23)24)16(18(22)25-19)11-4-6-12(20)7-5-11/h4-10H,1-3H3
InChIKeyDUIUADULAXVNCA-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.61
Rot. Bonds3

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

4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one (PubChem CID 10156493) has the molecular formula C19H16F2O4S and a molecular weight of 378.40 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
PubChem CID10156493
Molecular FormulaC19H16F2O4S
Molecular Weight378.40 g/mol
Exact Mass378.07
IUPAC Name4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C19H16F2O4S/c1-19(2)17(14-9-8-13(10-15(14)21)26(3,23)24)16(18(22)25-19)11-4-6-12(20)7-5-11/h4-10H,1-3H3
InChIKeyDUIUADULAXVNCA-UHFFFAOYSA-N
XLogP3.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.61
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-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The IUPAC name of 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one (CID 10156493) is 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one.
What is the SMILES notation for 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The canonical SMILES for 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one is CC1(C)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
The InChIKey is DUIUADULAXVNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O4S/c1-19(2)17(14-9-8-13(10-15(14)21)26(3,23)24)16(18(22)25-19)11-4-6-12(20)7-5-11/h4-10H,1-3H3.
What are the key properties of 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one?
4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one has a molecular weight of 378.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one is sourced from PubChem (CID 10156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).