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

Systemtic Name: 3,5-ditert-butyl-4-oxidanyl-benzenesulfonate; (4-nitrophenyl)methyl-triphenyl-phosphanium Openeye Name: 3,5-ditert-butyl-4-hydroxy-benzenesulfonate; (4-nitrophenyl)methyl-triphenyl-phosphonium CAS Name: 3,5-ditert-butyl-4-hydroxybenzenesulfonate; (4-nitrophenyl)methyl-triphenylphosphonium IUPAC Name: 3,5-ditert-butyl-4-hydroxybenzenesulfonate; (4-nitrophenyl)methyl-triphenylphosphanium Traditional Name: 3,5-ditert-butyl-4-hydroxy-besylate; (4-nitrobenzyl)-triphenyl-phosphonium Formula: C39H42NO6PS MolecularWeight: 683.792641

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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)[N+](=O)[O-])(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)[N+](=O)[O-])(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H21NO2P.C14H22O4S/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h1-19H,20H2;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1