dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

C22H21FO6S — CID 22907685

IUPACdimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=CC1c1ccc(F)cc1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)13-16(12-19(22)15-4-8-17(23)9-5-15)14-6-10-18(11-7-14)30(3,26)27/h4-12,19H,13H2,1-3H3
InChIKeyUPNJPRJTRCGJBE-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.13
Rot. Bonds5

About dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate

dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 22907685) has the molecular formula C22H21FO6S and a molecular weight of 432.47 g/mol. Its IUPAC name is dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID22907685
Molecular FormulaC22H21FO6S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC Namedimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=CC1c1ccc(F)cc1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)13-16(12-19(22)15-4-8-17(23)9-5-15)14-6-10-18(11-7-14)30(3,26)27/h4-12,19H,13H2,1-3H3
InChIKeyUPNJPRJTRCGJBE-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate (CID 22907685) is dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc(S(C)(=O)=O)cc2)=CC1c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is UPNJPRJTRCGJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)13-16(12-19(22)15-4-8-17(23)9-5-15)14-6-10-18(11-7-14)30(3,26)27/h4-12,19H,13H2,1-3H3.
What are the key properties of dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 22907685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).