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

Systemtic Name: [3-(2-chloranyl-4-nitro-imidazol-1-yl)-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-(2-chloro-4-nitro-imidazol-1-yl)-2-hydroxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(2-chloro-4-nitro-1-imidazolyl)-2-hydroxypropyl] ester IUPAC Name: [3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(2-chloro-4-nitro-imidazol-1-yl)-2-hydroxy-propyl] ester Formula: C13H14ClN3O6S MolecularWeight: 375.78476

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H14ClN3O6S/c1-9-2-4-11(5-3-9)24(21,22)23-8-10(18)6-16-7-12(17(19)20)15-13(16)14/h2-5,7,10,18H,6,8H2,1H3