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Substance Name: Benzenesulfonic acid, 5-(benzoyloxy)-3-(1,1-dimethylethyl)-2-hydroxy-, compd. with piperazine(2:1)
RN: 59687-34-2
InChIKey: BHZJBHSSVZVOPP-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H36-O12-S2.C4-H10-N2

Molecular Weight

  • 786.9154
 
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Names and Synonyms

Synonym

  • 5-(Benzoyloxy)-3-tert-butyl-2-hydroxybenzenesulfonic acid piperazine salt

Systematic Name

  • Benzenesulfonic acid, 5-(benzoyloxy)-3-(1,1-dimethylethyl)-2-hydroxy-, compd. with piperazine(2:1)

Registry Numbers

CAS Registry Number

  • 59687-34-2

System Generated Number

  • 0059687342

Molecular Formulas

Molecular Formula

  • C34-H36-O12-S2.C4-H10-N2

Molecular Formula Fragments

  • C34-H36-O12-S2
  • C4-H10-N2
  • COMPONENT

Structure Descriptors

InChI

1S/2C17H18O6S.C4H10N2/c2*1-17(2,3)13-9-12(10-14(15(13)18)24(20,21)22)23-16(19)11-7-5-4-6-8-11;1-2-6-4-3-5-1/h2*4-10,18H,1-3H3,(H,20,21,22);5-6H,1-4H2

InChIKey

BHZJBHSSVZVOPP-UHFFFAOYSA-N

Smiles

CC(C)(C)c1cc(cc(c1O)S(=O)(=O)O)OC(=O)c2ccccc2.CC(C)(C)c1cc(cc(c1O)S(=O)(=O)O)OC(=O)c2ccccc2.C1CNCCN1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2gm/kg (2000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 11, Pg. 43, 1976.