ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate

C24H21F3O6S — CID 89235181

IUPACethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)c2cc(-c3ccc(O)cc3)ccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F3O6S/c1-3-32-23(29)18-6-4-16(5-7-18)15(2)21-14-19(17-8-11-20(28)12-9-17)10-13-22(21)33-34(30,31)24(25,26)27/h4-15,28H,3H2,1-2H3
InChIKeyNEXUTNZNXYJWKE-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.62
Rot. Bonds7

About ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate

ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate (PubChem CID 89235181) has the molecular formula C24H21F3O6S and a molecular weight of 494.49 g/mol. Its IUPAC name is ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
PubChem CID89235181
Molecular FormulaC24H21F3O6S
Molecular Weight494.49 g/mol
Exact Mass494.10
IUPAC Nameethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(C(C)c2cc(-c3ccc(O)cc3)ccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H21F3O6S/c1-3-32-23(29)18-6-4-16(5-7-18)15(2)21-14-19(17-8-11-20(28)12-9-17)10-13-22(21)33-34(30,31)24(25,26)27/h4-15,28H,3H2,1-2H3
InChIKeyNEXUTNZNXYJWKE-UHFFFAOYSA-N
XLogP5.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The IUPAC name of ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate (CID 89235181) is ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate is CCOC(=O)c1ccc(C(C)c2cc(-c3ccc(O)cc3)ccc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
The InChIKey is NEXUTNZNXYJWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O6S/c1-3-32-23(29)18-6-4-16(5-7-18)15(2)21-14-19(17-8-11-20(28)12-9-17)10-13-22(21)33-34(30,31)24(25,26)27/h4-15,28H,3H2,1-2H3.
What are the key properties of ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate?
ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate has a molecular weight of 494.49 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[5-(4-hydroxyphenyl)-2-(trifluoromethylsulfonyloxy)phenyl]ethyl]benzoate is sourced from PubChem (CID 89235181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).