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

C22H21FO6S — CID 67705733

IUPACdimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(c2ccc(S(C)(=O)=O)c(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)11-10-16(13-22)15-6-9-19(30(3,26)27)18(12-15)14-4-7-17(23)8-5-14/h4-10,12H,11,13H2,1-3H3
InChIKeyKCNDTOPRPLQPPM-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.41
Rot. Bonds5

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

dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 67705733) has the molecular formula C22H21FO6S and a molecular weight of 432.47 g/mol. Its IUPAC name is dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID67705733
Molecular FormulaC22H21FO6S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC Namedimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC=C(c2ccc(S(C)(=O)=O)c(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)11-10-16(13-22)15-6-9-19(30(3,26)27)18(12-15)14-4-7-17(23)8-5-14/h4-10,12H,11,13H2,1-3H3
InChIKeyKCNDTOPRPLQPPM-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 67705733) is dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC=C(c2ccc(S(C)(=O)=O)c(-c3ccc(F)cc3)c2)C1.
What is the InChIKey of dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is KCNDTOPRPLQPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO6S/c1-28-20(24)22(21(25)29-2)11-10-16(13-22)15-6-9-19(30(3,26)27)18(12-15)14-4-7-17(23)8-5-14/h4-10,12H,11,13H2,1-3H3.
What are the key properties of dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 67705733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).