5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one

C19H17FO3S — CID 18385736

IUPAC5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H17FO3S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(23-19)14-10-9-13(24(3)22)11-15(14)20/h4-11H,1-3H3
InChIKeyQYAFRIHXLPKKCE-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.81
Rot. Bonds3

About 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one

5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one (PubChem CID 18385736) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one.

Molecular Properties

Compound Name5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
PubChem CID18385736
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Name5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1
InChIInChI=1S/C19H17FO3S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(23-19)14-10-9-13(24(3)22)11-15(14)20/h4-11H,1-3H3
InChIKeyQYAFRIHXLPKKCE-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The IUPAC name of 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one (CID 18385736) is 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one.
What is the SMILES notation for 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The canonical SMILES for 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one is CS(=O)c1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
The InChIKey is QYAFRIHXLPKKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-19(2)18(21)16(12-7-5-4-6-8-12)17(23-19)14-10-9-13(24(3)22)11-15(14)20/h4-11H,1-3H3.
What are the key properties of 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one?
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one has a molecular weight of 344.41 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one is sourced from PubChem (CID 18385736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).