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

C23H21F3O6S — CID 10648479

IUPACdimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H21F3O6S/c1-31-20(27)22(21(28)32-2)12-18(14-4-8-16(9-5-14)23(24,25)26)19(13-22)15-6-10-17(11-7-15)33(3,29)30/h4-11H,12-13H2,1-3H3
InChIKeyLUXNZQHBSJHALJ-UHFFFAOYSA-N
MW482.48 g/mol
LogP4.15
Rot. Bonds5

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

dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10648479) has the molecular formula C23H21F3O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID10648479
Molecular FormulaC23H21F3O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Namedimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C23H21F3O6S/c1-31-20(27)22(21(28)32-2)12-18(14-4-8-16(9-5-14)23(24,25)26)19(13-22)15-6-10-17(11-7-15)33(3,29)30/h4-11H,12-13H2,1-3H3
InChIKeyLUXNZQHBSJHALJ-UHFFFAOYSA-N
XLogP4.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.15
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-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate (CID 10648479) is dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is LUXNZQHBSJHALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O6S/c1-31-20(27)22(21(28)32-2)12-18(14-4-8-16(9-5-14)23(24,25)26)19(13-22)15-6-10-17(11-7-15)33(3,29)30/h4-11H,12-13H2,1-3H3.
What are the key properties of dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 482.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10648479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).