ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate

C16H13F3O5S — CID 11749143

IUPACethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O5S/c1-2-23-15(20)14-6-4-3-5-13(14)11-7-9-12(10-8-11)24-25(21,22)16(17,18)19/h3-10H,2H2,1H3
InChIKeyCQCXLRUSZVBVKR-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.76
Rot. Bonds5

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

ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 11749143) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID11749143
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Nameethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13F3O5S/c1-2-23-15(20)14-6-4-3-5-13(14)11-7-9-12(10-8-11)24-25(21,22)16(17,18)19/h3-10H,2H2,1H3
InChIKeyCQCXLRUSZVBVKR-UHFFFAOYSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.76
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'}

Analyze ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 11749143) is ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate is CCOC(=O)c1ccccc1-c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is CQCXLRUSZVBVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c1-2-23-15(20)14-6-4-3-5-13(14)11-7-9-12(10-8-11)24-25(21,22)16(17,18)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 374.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 11749143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).