[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate

C24H25F3O4S — CID 163359701

IUPAC[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1cc(F)c(F)c(F)c1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25F3O4S/c25-20-15-19(16-21(26)23(20)27)32(29,30)14-8-7-13-22(17-9-3-1-4-10-17)31-24(28)18-11-5-2-6-12-18/h2,5-8,11-12,15-17,22H,1,3-4,9-10,13-14H2/b8-7+
InChIKeyROYFAOCTDRMMDB-BQYQJAHWSA-N
MW466.52 g/mol
LogP5.63
Rot. Bonds8

About [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate

[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate (PubChem CID 163359701) has the molecular formula C24H25F3O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate
PubChem CID163359701
Molecular FormulaC24H25F3O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1cc(F)c(F)c(F)c1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C24H25F3O4S/c25-20-15-19(16-21(26)23(20)27)32(29,30)14-8-7-13-22(17-9-3-1-4-10-17)31-24(28)18-11-5-2-6-12-18/h2,5-8,11-12,15-17,22H,1,3-4,9-10,13-14H2/b8-7+
InChIKeyROYFAOCTDRMMDB-BQYQJAHWSA-N
XLogP5.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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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
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822
US9771320, Example 99
CID 122677024

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate?
The IUPAC name of [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate (CID 163359701) is [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate.
What is the SMILES notation for [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate?
The canonical SMILES for [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1cc(F)c(F)c(F)c1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate?
The InChIKey is ROYFAOCTDRMMDB-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25F3O4S/c25-20-15-19(16-21(26)23(20)27)32(29,30)14-8-7-13-22(17-9-3-1-4-10-17)31-24(28)18-11-5-2-6-12-18/h2,5-8,11-12,15-17,22H,1,3-4,9-10,13-14H2/b8-7+.
What are the key properties of [(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate?
[(E)-1-cyclohexyl-5-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate has a molecular weight of 466.52 g/mol, XLogP of 5.63, 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-(3,4,5-trifluorophenyl)sulfonylpent-3-enyl] benzoate is sourced from PubChem (CID 163359701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).