4-[3-tridecyl-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-4-yl]benzenesulfonic acid

Systemtic Name: 4-[3-tridecyl-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-4-yl]benzenesulfonic acid Openeye Name: 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid CAS Name: 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid IUPAC Name: 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonic acid Traditional Name: 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]besylic acid Formula: C22H32Br3N3O5S2 MolecularWeight: 722.34858

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC1=NN=C(N1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)C(Br)(Br)Br

Isomeric SMILES

CCCCCCCCCCCCCC1=NN=C(N1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)C(Br)(Br)Br

InChI

InChI=1S/C22H32Br3N3O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(34(29,30)22(23,24)25)28(20)18-14-16-19(17-15-18)35(31,32)33/h14-17H,2-13H2,1H3,(H,31,32,33)