ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate

C14H17F3O5S — CID 22606885

IUPACethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C14H17F3O5S/c1-5-21-12(18)9-6-7-11(10(8-9)13(2,3)4)22-23(19,20)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyFSBWLXQUSOUPFI-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.39
Rot. Bonds4

About ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate

ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22606885) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22606885
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Nameethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C14H17F3O5S/c1-5-21-12(18)9-6-7-11(10(8-9)13(2,3)4)22-23(19,20)14(15,16)17/h6-8H,5H2,1-4H3
InChIKeyFSBWLXQUSOUPFI-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.39
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 3-tert-butyl-4-(trifluoromethylsulfonyloxy)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 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate (CID 22606885) is ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is FSBWLXQUSOUPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-5-21-12(18)9-6-7-11(10(8-9)13(2,3)4)22-23(19,20)14(15,16)17/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate?
ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 354.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).