dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

C22H21FO6S — CID 10342760

IUPACdimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)12-18(14-4-8-16(23)9-5-14)19(13-22)15-6-10-17(11-7-15)30(3,26)27/h4-11H,12-13H2,1-3H3
InChIKeyDMNYXPUOQSXAER-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.27
Rot. Bonds5

About dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10342760) has the molecular formula C22H21FO6S and a molecular weight of 432.47 g/mol. Its IUPAC name is dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID10342760
Molecular FormulaC22H21FO6S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC Namedimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)12-18(14-4-8-16(23)9-5-14)19(13-22)15-6-10-17(11-7-15)30(3,26)27/h4-11H,12-13H2,1-3H3
InChIKeyDMNYXPUOQSXAER-UHFFFAOYSA-N
XLogP3.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 10342760) is dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is DMNYXPUOQSXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)12-18(14-4-8-16(23)9-5-14)19(13-22)15-6-10-17(11-7-15)30(3,26)27/h4-11H,12-13H2,1-3H3.
What are the key properties of dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10342760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).