5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

C17H12F2O4S — CID 20649819

IUPAC5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2(F)F)cc1
InChIInChI=1S/C17H12F2O4S/c1-24(21,22)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(20)23-17(15,18)19/h2-10H,1H3
InChIKeyVEGPBWGONPZLHO-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.15
Rot. Bonds3

About 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one

5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (PubChem CID 20649819) has the molecular formula C17H12F2O4S and a molecular weight of 350.34 g/mol. Its IUPAC name is 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.

Molecular Properties

Compound Name5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
PubChem CID20649819
Molecular FormulaC17H12F2O4S
Molecular Weight350.34 g/mol
Exact Mass350.04
IUPAC Name5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2(F)F)cc1
InChIInChI=1S/C17H12F2O4S/c1-24(21,22)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(20)23-17(15,18)19/h2-10H,1H3
InChIKeyVEGPBWGONPZLHO-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.15
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 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The IUPAC name of 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one (CID 20649819) is 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one.
What is the SMILES notation for 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The canonical SMILES for 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2(F)F)cc1.
What is the InChIKey of 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
The InChIKey is VEGPBWGONPZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O4S/c1-24(21,22)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(20)23-17(15,18)19/h2-10H,1H3.
What are the key properties of 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one?
5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one has a molecular weight of 350.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one is sourced from PubChem (CID 20649819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).