3-(4-nitroimidazol-1-yl)propyl 4-methylbenzenesulfonate

Systemtic Name: 3-(4-nitroimidazol-1-yl)propyl 4-methylbenzenesulfonate Openeye Name: 3-(4-nitroimidazol-1-yl)propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-(4-nitro-1-imidazolyl)propyl ester IUPAC Name: 3-(4-nitroimidazol-1-yl)propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-(4-nitroimidazol-1-yl)propyl ester Formula: C13H15N3O5S MolecularWeight: 325.3403

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=C(N=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCN2C=C(N=C2)[N+](=O)[O-]

InChI

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