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

C20H20O4S — CID 22002642

IUPAC5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIInChI=1S/C20H20O4S/c1-13-5-7-14(8-6-13)17-18(20(2,3)24-19(17)21)15-9-11-16(12-10-15)25(4,22)23/h5-12H,1-4H3
InChIKeyQQUPUGZYBODBOR-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.64
Rot. Bonds3

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

5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 22002642) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID22002642
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIInChI=1S/C20H20O4S/c1-13-5-7-14(8-6-13)17-18(20(2,3)24-19(17)21)15-9-11-16(12-10-15)25(4,22)23/h5-12H,1-4H3
InChIKeyQQUPUGZYBODBOR-UHFFFAOYSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(4-methylsulfonylphenyl)furan-2-one
CID 20649820
4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 10156493
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
CID 15542188
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-5-propoxyfuran-2-one
CID 21472745
3-(3,4-difluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 21472758
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 16666105
4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 142097958
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
3-(2-bromothiophen-3-yl)oxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 54491619
3-[[1-(fluoromethyl)cyclopropyl]methoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 15542201

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one (CID 22002642) is 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one is Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1.
What is the InChIKey of 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is QQUPUGZYBODBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4S/c1-13-5-7-14(8-6-13)17-18(20(2,3)24-19(17)21)15-9-11-16(12-10-15)25(4,22)23/h5-12H,1-4H3.
What are the key properties of 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one?
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 356.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 22002642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).