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

C19H16ClFO4S — CID 11463562

IUPAC4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C19H16ClFO4S/c1-19(2)18(22)16(11-5-4-6-12(20)9-11)17(25-19)14-8-7-13(10-15(14)21)26(3,23)24/h4-10H,1-3H3
InChIKeyWQCDATHWKUGFRW-UHFFFAOYSA-N
MW394.85 g/mol
LogP4.13
Rot. Bonds3

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

4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (PubChem CID 11463562) has the molecular formula C19H16ClFO4S and a molecular weight of 394.85 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
PubChem CID11463562
Molecular FormulaC19H16ClFO4S
Molecular Weight394.85 g/mol
Exact Mass394.04
IUPAC Name4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C19H16ClFO4S/c1-19(2)18(22)16(11-5-4-6-12(20)9-11)17(25-19)14-8-7-13(10-15(14)21)26(3,23)24/h4-10H,1-3H3
InChIKeyWQCDATHWKUGFRW-UHFFFAOYSA-N
XLogP4.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.13
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-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one (CID 11463562) is 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
The InChIKey is WQCDATHWKUGFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO4S/c1-19(2)18(22)16(11-5-4-6-12(20)9-11)17(25-19)14-8-7-13(10-15(14)21)26(3,23)24/h4-10H,1-3H3.
What are the key properties of 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one?
4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one has a molecular weight of 394.85 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 11463562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).