sodium 4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoylamino]benzenesulfonate

Systemtic Name: sodium 4-[3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoylamino]benzenesulfonate Openeye Name: sodium 4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoylamino]benzenesulfonate CAS Name: sodium 4-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-oxopropyl]amino]benzenesulfonate IUPAC Name: sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate Traditional Name: sodium 4-[3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoylamino]besylate Formula: C23H30NNaO5S MolecularWeight: 455.54277

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C23H31NO5S.Na/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)24-16-8-10-17(11-9-16)30(27,28)29;/h8-11,13-14,26H,7,12H2,1-6H3,(H,24,25)(H,27,28,29);/q;+1/p-1