ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C14H15F3O5S — CID 22002835

IUPACethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C14H15F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h5-6,8,11H,2-4,7H2,1H3
InChIKeyAAKYUAODOPKQGV-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.58
Rot. Bonds4

About ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 22002835) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID22002835
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Nameethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C14H15F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h5-6,8,11H,2-4,7H2,1H3
InChIKeyAAKYUAODOPKQGV-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.58
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 ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 22002835) is ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)C1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is AAKYUAODOPKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 352.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 22002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).