ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate

C18H14F6O5S — CID 87553317

IUPACethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C18H14F6O5S/c1-2-28-15(25)10-13-8-12(11-6-4-3-5-7-11)9-14(16(13)17(19,20)21)29-30(26,27)18(22,23)24/h3-9H,2,10H2,1H3
InChIKeyFWINRHUXZSDFEP-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.71
Rot. Bonds6

About ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate

ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 87553317) has the molecular formula C18H14F6O5S and a molecular weight of 456.36 g/mol. Its IUPAC name is ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID87553317
Molecular FormulaC18H14F6O5S
Molecular Weight456.36 g/mol
Exact Mass456.05
IUPAC Nameethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C18H14F6O5S/c1-2-28-15(25)10-13-8-12(11-6-4-3-5-7-11)9-14(16(13)17(19,20)21)29-30(26,27)18(22,23)24/h3-9H,2,10H2,1H3
InChIKeyFWINRHUXZSDFEP-UHFFFAOYSA-N
XLogP4.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 87553317) is ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccccc2)cc(OS(=O)(=O)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is FWINRHUXZSDFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O5S/c1-2-28-15(25)10-13-8-12(11-6-4-3-5-7-11)9-14(16(13)17(19,20)21)29-30(26,27)18(22,23)24/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate?
ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 456.36 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-phenyl-2-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 87553317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).