4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one

C19H16ClFO3S — CID 18386031

IUPAC4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C19H16ClFO3S/c1-19(2)18(22)16(11-4-7-13(20)8-5-11)17(24-19)12-6-9-15(25(3)23)14(21)10-12/h4-10H,1-3H3
InChIKeyNSFNPIWCQRAQPE-UHFFFAOYSA-N
MW378.85 g/mol
LogP4.46
Rot. Bonds3

About 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one

4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one (PubChem CID 18386031) has the molecular formula C19H16ClFO3S and a molecular weight of 378.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
PubChem CID18386031
Molecular FormulaC19H16ClFO3S
Molecular Weight378.85 g/mol
Exact Mass378.05
IUPAC Name4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
SMILESCS(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C19H16ClFO3S/c1-19(2)18(22)16(11-4-7-13(20)8-5-11)17(24-19)12-6-9-15(25(3)23)14(21)10-12/h4-10H,1-3H3
InChIKeyNSFNPIWCQRAQPE-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 54.46
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 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one (CID 18386031) is 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one is CS(=O)c1ccc(C2=C(c3ccc(Cl)cc3)C(=O)C(C)(C)O2)cc1F.
What is the InChIKey of 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is NSFNPIWCQRAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3S/c1-19(2)18(22)16(11-4-7-13(20)8-5-11)17(24-19)12-6-9-15(25(3)23)14(21)10-12/h4-10H,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one?
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 378.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 18386031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).