4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one

C13H13FO4S — CID 15231454

IUPAC4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC=C(CS(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H13FO4S/c1-13(2)12(15)9(7-18-13)8-19(16,17)11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3
InChIKeyDCZNKPWGVFDJOR-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.86
Rot. Bonds3

About 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one

4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (PubChem CID 15231454) has the molecular formula C13H13FO4S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
PubChem CID15231454
Molecular FormulaC13H13FO4S
Molecular Weight284.31 g/mol
Exact Mass284.05
IUPAC Name4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one
SMILESCC1(C)OC=C(CS(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C13H13FO4S/c1-13(2)12(15)9(7-18-13)8-19(16,17)11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3
InChIKeyDCZNKPWGVFDJOR-UHFFFAOYSA-N
XLogP1.86
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one (CID 15231454) is 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is CC1(C)OC=C(CS(=O)(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
The InChIKey is DCZNKPWGVFDJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S/c1-13(2)12(15)9(7-18-13)8-19(16,17)11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one?
4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one has a molecular weight of 284.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylmethyl]-2,2-dimethylfuran-3-one is sourced from PubChem (CID 15231454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).