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

Systemtic Name: (1-methyl-5-nitro-imidazol-2-yl)methyl 4-methylbenzenesulfonate Openeye Name: (1-methyl-5-nitro-imidazol-2-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1-methyl-5-nitro-2-imidazolyl)methyl ester IUPAC Name: (1-methyl-5-nitroimidazol-2-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-methyl-5-nitro-imidazol-2-yl)methyl ester Formula: C12H13N3O5S MolecularWeight: 311.31372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=NC=C(N2C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2=NC=C(N2C)[N+](=O)[O-]

InChI

InChI=1S/C12H13N3O5S/c1-9-3-5-10(6-4-9)21(18,19)20-8-11-13-7-12(14(11)2)15(16)17/h3-7H,8H2,1-2H3