2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate

Systemtic Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate Openeye Name: 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-(2-methyl-5-nitro-1-imidazolyl)ethyl ester IUPAC Name: 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-(2-methyl-5-nitro-imidazol-1-yl)ethyl ester Formula: C13H15N3O5S MolecularWeight: 325.3403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=NC=C2[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=NC=C2[N+](=O)[O-])C

InChI

InChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)14-9-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3