methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate

C21H19F3O4S — CID 22917615

IUPACmethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C21H19F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-10,15H,11-12H2,1-2H3
InChIKeyMZBROIGVCHBJLC-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.60
Rot. Bonds4

About methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate

methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate (PubChem CID 22917615) has the molecular formula C21H19F3O4S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
PubChem CID22917615
Molecular FormulaC21H19F3O4S
Molecular Weight424.44 g/mol
Exact Mass424.10
IUPAC Namemethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C21H19F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-10,15H,11-12H2,1-2H3
InChIKeyMZBROIGVCHBJLC-UHFFFAOYSA-N
XLogP4.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate (CID 22917615) is methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate is COC(=O)C1CC(c2ccc(C(F)(F)F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is MZBROIGVCHBJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O4S/c1-28-20(25)15-11-18(13-3-7-16(8-4-13)21(22,23)24)19(12-15)14-5-9-17(10-6-14)29(2,26)27/h3-10,15H,11-12H2,1-2H3.
What are the key properties of methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate?
methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 22917615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).