tris[4-(1-adamantylcarbonyloxy)phenyl]sulfanium; tris(fluoranyl)methanesulfonate

Systemtic Name: tris[4-(1-adamantylcarbonyloxy)phenyl]sulfanium; tris(fluoranyl)methanesulfonate Openeye Name: trifluoromethanesulfonate; tris[4-(adamantane-1-carbonyloxy)phenyl]sulfonium CAS Name: trifluoromethanesulfonate; tris[4-[1-adamantyl(oxo)methoxy]phenyl]sulfonium IUPAC Name: trifluoromethanesulfonate; tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium Traditional Name: tris[4-(adamantane-1-carbonyloxy)phenyl]sulfonium triflate Formula: C52H57F3O9S2 MolecularWeight: 947.12879

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)OC4=CC=C(C=C4)[S+](C5=CC=C(C=C5)OC(=O)C67CC8CC(C6)CC(C8)C7)C9=CC=C(C=C9)OC(=O)C12CC3CC(C1)CC(C3)C2.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)OC4=CC=C(C=C4)[S+](C5=CC=C(C=C5)OC(=O)C67CC8CC(C6)CC(C8)C7)C9=CC=C(C=C9)OC(=O)C12CC3CC(C1)CC(C3)C2.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C51H57O6S.CHF3O3S/c52-46(49-22-31-13-32(23-49)15-33(14-31)24-49)55-40-1-7-43(8-2-40)58(44-9-3-41(4-10-44)56-47(53)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)57-48(54)51-28-37-19-38(29-51)21-39(20-37)30-51;2-1(3,4)8(5,6)7/h1-12,31-39H,13-30H2;(H,5,6,7)/q+1;/p-1