[3-[bis(azanyl)methylideneamino]oxy-1-phenoxy-propyl] 5-methyl-2-methylsulfonyl-benzenesulfonate

Systemtic Name: [3-[bis(azanyl)methylideneamino]oxy-1-phenoxy-propyl] 5-methyl-2-methylsulfonyl-benzenesulfonate Openeye Name: (3-guanidinooxy-1-phenoxy-propyl) 5-methyl-2-methylsulfonyl-benzenesulfonate CAS Name: 5-methyl-2-methylsulfonylbenzenesulfonic acid [3-(diaminomethylideneamino)oxy-1-phenoxypropyl] ester IUPAC Name: [3-(diaminomethylideneamino)oxy-1-phenoxypropyl] 5-methyl-2-methylsulfonylbenzenesulfonate Traditional Name: 2-mesyl-5-methyl-benzenesulfonic acid (3-guanidinooxy-1-phenoxy-propyl) ester Formula: C18H23N3O7S2 MolecularWeight: 457.52112

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)C)S(=O)(=O)OC(CCON=C(N)N)OC2=CC=CC=C2

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)C)S(=O)(=O)OC(CCON=C(N)N)OC2=CC=CC=C2

InChI

InChI=1S/C18H23N3O7S2/c1-13-8-9-15(29(2,22)23)16(12-13)30(24,25)28-17(10-11-26-21-18(19)20)27-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H4,19,20,21)