2-(benzimidazol-1-yl)ethyl 4-nitrobenzenesulfonate; ethanedioic acid; hydrate

Systemtic Name: 2-(benzimidazol-1-yl)ethyl 4-nitrobenzenesulfonate; ethanedioic acid; hydrate Openeye Name: 2-(benzimidazol-1-yl)ethyl 4-nitrobenzenesulfonate; oxalic acid; hydrate CAS Name: 4-nitrobenzenesulfonic acid 2-(1-benzimidazolyl)ethyl ester; oxalic acid; hydrate IUPAC Name: 2-(benzimidazol-1-yl)ethyl 4-nitrobenzenesulfonate; oxalic acid; hydrate Traditional Name: 4-nitrobenzenesulfonic acid 2-(benzimidazol-1-yl)ethyl ester; oxalic acid; hydrate Formula: C17H17N3O10S MolecularWeight: 455.39598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=CN2CCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O.O

Isomeric SMILES

C1=CC=C2C(=C1)N=CN2CCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=O)(C(=O)O)O.O

InChI

InChI=1S/C15H13N3O5S.C2H2O4.H2O/c19-18(20)12-5-7-13(8-6-12)24(21,22)23-10-9-17-11-16-14-3-1-2-4-15(14)17;3-1(4)2(5)6;/h1-8,11H,9-10H2;(H,3,4)(H,5,6);1H2