tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate

C14H17F3O5S — CID 87570953

IUPACtert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3O5S/c1-8-6-10(22-23(19,20)14(15,16)17)7-9(2)11(8)12(18)21-13(3,4)5/h6-7H,1-5H3
InChIKeySKLMWJXXWLDODY-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate

tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 87570953) has the molecular formula C14H17F3O5S and a molecular weight of 354.35 g/mol. Its IUPAC name is tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID87570953
Molecular FormulaC14H17F3O5S
Molecular Weight354.35 g/mol
Exact Mass354.07
IUPAC Nametert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3O5S/c1-8-6-10(22-23(19,20)14(15,16)17)7-9(2)11(8)12(18)21-13(3,4)5/h6-7H,1-5H3
InChIKeySKLMWJXXWLDODY-UHFFFAOYSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.49
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 tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate (CID 87570953) is tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is SKLMWJXXWLDODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O5S/c1-8-6-10(22-23(19,20)14(15,16)17)7-9(2)11(8)12(18)21-13(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate?
tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 354.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dimethyl-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 87570953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).