[3-(2-chloranyl-4-nitro-imidazol-1-yl)-2-methyl-2-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(2-chloranyl-4-nitro-imidazol-1-yl)-2-methyl-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-(2-chloro-4-nitro-imidazol-1-yl)-2-hydroxy-2-methyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(2-chloro-4-nitro-1-imidazolyl)-2-hydroxy-2-methylpropyl] ester IUPAC Name: [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(2-chloro-4-nitro-imidazol-1-yl)-2-hydroxy-2-methyl-propyl] ester Formula: C14H16ClN3O6S MolecularWeight: 389.81134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(CN2C=C(N=C2Cl)[N+](=O)[O-])O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(CN2C=C(N=C2Cl)[N+](=O)[O-])O

InChI

InChI=1S/C14H16ClN3O6S/c1-10-3-5-11(6-4-10)25(22,23)24-9-14(2,19)8-17-7-12(18(20)21)16-13(17)15/h3-7,19H,8-9H2,1-2H3