August 27 - 29, 2001. Chicago, IL, USA, ACS Fall

Completing the Cycle of Relating Systematic Names and Chemical Structures

Antony Williams

Abstract

Systematic Nomenclature is predisposed to software generation since rules-based systems are ideal tasks for computers to handle. In an ideal world there would be a single static, non-language specific systematic nomenclature accepted by chemists and in general usage. With general acceptance, rigorous application of systematic rules would produce fully reversible chemical names from which chemical structures could be generated. Of course there are multiple systematic nomenclature systems and chemical names found in the literature often are only close approximations to the correct names. We will report on a single integrated software suite which allows the generation of names using the two common standards of IUPAC and CAS Index rules as well as the ability to convert trivial names, IUPAC names and CAS Index names directly into chemical structures. We will review the success of a web-based IUPAC naming service which is accessed worldwide and presently generates hundreds of systematic names per day for chemists worldwide.

Download the presentation in PDF format (1.83 Mb) or MS Power Point 97/2000 format (2.12 Mb ZIP file).