3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one

C20H19FO4S — CID 54569791

IUPAC3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCC1(C)CC(=C(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C20H19FO4S/c1-20(2)12-17(19(22)25-20)18(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)26(3,23)24/h4-11H,12H2,1-3H3
InChIKeyZWKUALBKXJXVRT-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.76
Rot. Bonds3

About 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one

3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one (PubChem CID 54569791) has the molecular formula C20H19FO4S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
PubChem CID54569791
Molecular FormulaC20H19FO4S
Molecular Weight374.43 g/mol
Exact Mass374.10
IUPAC Name3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one
SMILESCC1(C)CC(=C(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)C(=O)O1
InChIInChI=1S/C20H19FO4S/c1-20(2)12-17(19(22)25-20)18(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)26(3,23)24/h4-11H,12H2,1-3H3
InChIKeyZWKUALBKXJXVRT-UHFFFAOYSA-N
XLogP3.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The IUPAC name of 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one (CID 54569791) is 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one.
What is the SMILES notation for 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The canonical SMILES for 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one is CC1(C)CC(=C(c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)C(=O)O1.
What is the InChIKey of 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one?
The InChIKey is ZWKUALBKXJXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4S/c1-20(2)12-17(19(22)25-20)18(14-5-4-6-15(21)11-14)13-7-9-16(10-8-13)26(3,23)24/h4-11H,12H2,1-3H3.
What are the key properties of 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one?
3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one has a molecular weight of 374.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-5,5-dimethyloxolan-2-one is sourced from PubChem (CID 54569791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).