dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate

C22H18F2O7S — CID 10939539

IUPACdimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C22H18F2O7S/c1-30-20(26)22(21(27)31-2)11-17(12-4-6-16(7-5-12)32(3,28)29)18(19(22)25)13-8-14(23)10-15(24)9-13/h4-10H,11H2,1-3H3
InChIKeyHOSRAVBELLIYJF-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.58
Rot. Bonds5

About dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10939539) has the molecular formula C22H18F2O7S and a molecular weight of 464.44 g/mol. Its IUPAC name is dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate
PubChem CID10939539
Molecular FormulaC22H18F2O7S
Molecular Weight464.44 g/mol
Exact Mass464.07
IUPAC Namedimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C22H18F2O7S/c1-30-20(26)22(21(27)31-2)11-17(12-4-6-16(7-5-12)32(3,28)29)18(19(22)25)13-8-14(23)10-15(24)9-13/h4-10H,11H2,1-3H3
InChIKeyHOSRAVBELLIYJF-UHFFFAOYSA-N
XLogP2.58
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
Sulindac sulfone methyl ester
CID 9952140
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
(5R)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 9800675
(5S)-3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 9843476
4-(2-Fluoro-4-methylsulfonylphenyl)-3-(3-fluorophenyl)-5,5-dimethylfuran-2-one
CID 9969896
3-(4-Fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 10109155
2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2H-furan-5-one
CID 10110188
3-(3,5-Difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 10134245
3-(3,4-Difluorobenzoyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 10136003
4-(2-Fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 10156493
2-ethyl-3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2H-furan-5-one
CID 10156494

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate (CID 10939539) is dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is HOSRAVBELLIYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O7S/c1-30-20(26)22(21(27)31-2)11-17(12-4-6-16(7-5-12)32(3,28)29)18(19(22)25)13-8-14(23)10-15(24)9-13/h4-10H,11H2,1-3H3.
What are the key properties of dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 464.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,5-difluorophenyl)-4-(4-methylsulfonylphenyl)-2-oxocyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10939539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).