[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate Openeye Name: [3-(2-nitroimidazol-1-yl)-2-tetrahydropyran-2-yloxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(2-nitro-1-imidazolyl)-2-(2-oxanyloxy)propyl] ester IUPAC Name: [3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(2-nitroimidazol-1-yl)-2-tetrahydropyran-2-yloxy-propyl] ester Formula: C18H23N3O7S MolecularWeight: 425.45612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(CN2C=CN=C2[N+](=O)[O-])OC3CCCCO3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(CN2C=CN=C2[N+](=O)[O-])OC3CCCCO3

InChI

InChI=1S/C18H23N3O7S/c1-14-5-7-16(8-6-14)29(24,25)27-13-15(28-17-4-2-3-11-26-17)12-20-10-9-19-18(20)21(22)23/h5-10,15,17H,2-4,11-13H2,1H3