3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C20H20O4S — CID 10108931

IUPAC3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKNHHNILXEQGEIW-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.42
Rot. Bonds4

About 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 10108931) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID10108931
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyKNHHNILXEQGEIW-UHFFFAOYSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

Rofecoxib
CID 5090
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
5,5-Dimethyl-3-(1-methylethoxy)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone
CID 9840237
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
5-Ethyl-3-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 9905875
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
3-Cyclohexyloxy-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9925288
MQ2PE7Jmc5
CID 10088506
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 10108931) is 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(Cc2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is KNHHNILXEQGEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 356.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 10108931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).