(4-cyanophenyl)methyl-triphenyl-phosphanium; 3,5-ditert-butyl-4-oxidanyl-benzenesulfonate

Systemtic Name: (4-cyanophenyl)methyl-triphenyl-phosphanium; 3,5-ditert-butyl-4-oxidanyl-benzenesulfonate Openeye Name: (4-cyanophenyl)methyl-triphenyl-phosphonium; 3,5-ditert-butyl-4-hydroxy-benzenesulfonate CAS Name: (4-cyanophenyl)methyl-triphenylphosphonium; 3,5-ditert-butyl-4-hydroxybenzenesulfonate IUPAC Name: (4-cyanophenyl)methyl-triphenylphosphanium; 3,5-ditert-butyl-4-hydroxybenzenesulfonate Traditional Name: (4-cyanobenzyl)-triphenyl-phosphonium; 3,5-ditert-butyl-4-hydroxy-besylate Formula: C40H42NO4PS MolecularWeight: 663.804541

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)S(=O)(=O)[O-].C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C#N)(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)S(=O)(=O)[O-].C1=CC=C(C=C1)[P+](CC2=CC=C(C=C2)C#N)(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H21NP.C14H22O4S/c27-20-22-16-18-23(19-17-22)21-28(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h1-19H,21H2;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1