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

C25H27F3O5S — CID 163359692

IUPAC[(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H27F3O5S/c26-25(27,28)33-21-14-16-22(17-15-21)34(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+
InChIKeyUHCHJYBLGVZZSI-BQYQJAHWSA-N
MW496.55 g/mol
LogP6.11
Rot. Bonds9

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

[(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate (PubChem CID 163359692) has the molecular formula C25H27F3O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate
PubChem CID163359692
Molecular FormulaC25H27F3O5S
Molecular Weight496.55 g/mol
Exact Mass496.15
IUPAC Name[(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCCC1)c1ccccc1
InChIInChI=1S/C25H27F3O5S/c26-25(27,28)33-21-14-16-22(17-15-21)34(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+
InChIKeyUHCHJYBLGVZZSI-BQYQJAHWSA-N
XLogP6.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
2-(Butylsulfonyl)-1-(phenoxymethyl)ethyl benzoate
CID 2896216
(5Z)-5-[(2-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740090
(5Z)-5-[(4-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)-3-phenylfuran-2-one
CID 71740346
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
1-(4-Fluorophenyl)-3-(4-methoxyphenyl)-3-(phenylsulfonyl)propan-1-one
CID 2885001
4-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148997
(3Z)-3-[[2-(difluoromethoxy)phenyl]methylidene]-6-fluoro-1,1-dioxothiochromen-4-one
CID 2573151
(5Z)-3-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
CID 71740702
(5Z)-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
CID 71740938

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate?
The IUPAC name of [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate (CID 163359692) is [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate.
What is the SMILES notation for [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate?
The canonical SMILES for [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CCCCC1)c1ccccc1.
What is the InChIKey of [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate?
The InChIKey is UHCHJYBLGVZZSI-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H27F3O5S/c26-25(27,28)33-21-14-16-22(17-15-21)34(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-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate?
[(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate has a molecular weight of 496.55 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]sulfonylpent-3-enyl] benzoate is sourced from PubChem (CID 163359692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).