2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodanyl-cyclohexa-1,3-diene; tris(fluoranyl)methanesulfonate

Systemtic Name: 2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodanyl-cyclohexa-1,3-diene; tris(fluoranyl)methanesulfonate Openeye Name: 2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodo-cyclohexa-1,3-diene; trifluoromethanesulfonate CAS Name: 2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodocyclohexa-1,3-diene; trifluoromethanesulfonate IUPAC Name: 2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodocyclohexa-1,3-diene; trifluoromethanesulfonate Traditional Name: 2-deuterio-6-(4,4-dimethylpent-2-ynyl)-5-iodo-cyclohexa-1,3-diene triflate Formula: C14H16F3IO3S MolecularWeight: 449.245881

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C#CCC1C=CC=C[C+]1I.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

[2H]C1=CC([C+](C=C1)I)CC#CC(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C13H16I.CHF3O3S/c1-13(2,3)10-6-8-11-7-4-5-9-12(11)14;2-1(3,4)8(5,6)7/h4-5,7,9,11H,8H2,1-3H3;(H,5,6,7)/q+1;/p-1/i4D;