[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate

C20H18ClF3O5S — CID 10623946

IUPAC[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate
SMILESCCO/C(=C(\C(OC(C)=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3O5S/c1-3-28-19(20(22,23)24)18(30(26,27)16-7-5-4-6-8-16)17(29-13(2)25)14-9-11-15(21)12-10-14/h4-12,17H,3H2,1-2H3/b19-18+
InChIKeyRFSKCNICRBBTEC-VHEBQXMUSA-N
MW462.87 g/mol
LogP5.23
Rot. Bonds7

About [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate

[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate (PubChem CID 10623946) has the molecular formula C20H18ClF3O5S and a molecular weight of 462.87 g/mol. Its IUPAC name is [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate
PubChem CID10623946
Molecular FormulaC20H18ClF3O5S
Molecular Weight462.87 g/mol
Exact Mass462.05
IUPAC Name[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate
SMILESCCO/C(=C(\C(OC(C)=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3O5S/c1-3-28-19(20(22,23)24)18(30(26,27)16-7-5-4-6-8-16)17(29-13(2)25)14-9-11-15(21)12-10-14/h4-12,17H,3H2,1-2H3/b19-18+
InChIKeyRFSKCNICRBBTEC-VHEBQXMUSA-N
XLogP5.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate?
The IUPAC name of [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate (CID 10623946) is [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate?
The canonical SMILES for [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate is CCO/C(=C(\C(OC(C)=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate?
The InChIKey is RFSKCNICRBBTEC-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H18ClF3O5S/c1-3-28-19(20(22,23)24)18(30(26,27)16-7-5-4-6-8-16)17(29-13(2)25)14-9-11-15(21)12-10-14/h4-12,17H,3H2,1-2H3/b19-18+.
What are the key properties of [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate?
[(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate has a molecular weight of 462.87 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfonyl)-1-(4-chlorophenyl)-3-ethoxy-4,4,4-trifluorobut-2-enyl] acetate is sourced from PubChem (CID 10623946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).