[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate

C25H27F3O4S — CID 163359696

IUPAC[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H27F3O4S/c26-25(27,28)21-14-16-22(17-15-21)33(30,31)18-8-7-13-23(19-9-3-1-4-10-19)32-24(29)20-11-5-2-6-12-20/h2,5-8,11-12,14-17,19,23H,1,3-4,9-10,13,18H2/b8-7+
InChIKeyOARVUWGOBOWWOR-BQYQJAHWSA-N
MW480.55 g/mol
LogP6.23
Rot. Bonds8

About [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate

[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate (PubChem CID 163359696) has the molecular formula C25H27F3O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate
PubChem CID163359696
Molecular FormulaC25H27F3O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H27F3O4S/c26-25(27,28)21-14-16-22(17-15-21)33(30,31)18-8-7-13-23(19-9-3-1-4-10-19)32-24(29)20-11-5-2-6-12-20/h2,5-8,11-12,14-17,19,23H,1,3-4,9-10,13,18H2/b8-7+
InChIKeyOARVUWGOBOWWOR-BQYQJAHWSA-N
XLogP6.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

MF-tricyclic
CID 127923
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473
3-(4-Fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-5-(2,2,2-trifluoroethoxy)-5-methyl-2,5-dihydrofuran-2-one
CID 44272279
Ethyl 3-[(4-sulfamoylphenyl)methylsulfanylmethyl]benzoate
CID 145985352

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate?
The IUPAC name of [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate (CID 163359696) is [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate.
What is the SMILES notation for [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate?
The canonical SMILES for [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate?
The InChIKey is OARVUWGOBOWWOR-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H27F3O4S/c26-25(27,28)21-14-16-22(17-15-21)33(30,31)18-8-7-13-23(19-9-3-1-4-10-19)32-24(29)20-11-5-2-6-12-20/h2,5-8,11-12,14-17,19,23H,1,3-4,9-10,13,18H2/b8-7+.
What are the key properties of [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate?
[(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate has a molecular weight of 480.55 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]sulfonylpent-3-enyl] benzoate is sourced from PubChem (CID 163359696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).