ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate

C22H17F3O5S — CID 134944481

IUPACethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C22H17F3O5S/c1-2-29-21(26)19-5-3-4-18(14-19)17-8-6-15(7-9-17)16-10-12-20(13-11-16)30-31(27,28)22(23,24)25/h3-14H,2H2,1H3
InChIKeyXPQAVUJGXLGNBV-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.43
Rot. Bonds6

About ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate

ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate (PubChem CID 134944481) has the molecular formula C22H17F3O5S and a molecular weight of 450.43 g/mol. Its IUPAC name is ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
PubChem CID134944481
Molecular FormulaC22H17F3O5S
Molecular Weight450.43 g/mol
Exact Mass450.07
IUPAC Nameethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C22H17F3O5S/c1-2-29-21(26)19-5-3-4-18(14-19)17-8-6-15(7-9-17)16-10-12-20(13-11-16)30-31(27,28)22(23,24)25/h3-14H,2H2,1H3
InChIKeyXPQAVUJGXLGNBV-UHFFFAOYSA-N
XLogP5.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.43
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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Related Compounds

ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 3-(3,4-diaminophenyl)benzoate
CID 154094188
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-azulen-2-ylbenzoate
CID 122206706
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
ethyl 3-(6-oxo-1H-pyridin-3-yl)benzoate
CID 122358497
ethyl 3-[4-(benzylideneamino)phenyl]benzoate
CID 135067809
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 10789614
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate (CID 134944481) is ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The InChIKey is XPQAVUJGXLGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O5S/c1-2-29-21(26)19-5-3-4-18(14-19)17-8-6-15(7-9-17)16-10-12-20(13-11-16)30-31(27,28)22(23,24)25/h3-14H,2H2,1H3.
What are the key properties of ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate has a molecular weight of 450.43 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate is sourced from PubChem (CID 134944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).