[3-(4,5-dimethoxy-2-nitro-phenyl)-3-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-(4,5-dimethoxy-2-nitro-phenyl)-3-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-(4,5-dimethoxy-2-nitro-phenyl)-3-hydroxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-(4,5-dimethoxy-2-nitrophenyl)-3-hydroxypropyl] ester IUPAC Name: [3-(4,5-dimethoxy-2-nitrophenyl)-3-hydroxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-(4,5-dimethoxy-2-nitro-phenyl)-3-hydroxy-propyl] ester Formula: C18H21NO8S MolecularWeight: 411.42624

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21NO8S/c1-12-4-6-13(7-5-12)28(23,24)27-9-8-16(20)14-10-17(25-2)18(26-3)11-15(14)19(21)22/h4-7,10-11,16,20H,8-9H2,1-3H3