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

Systemtic Name: sodium 4-[3-tridecyl-5-[tris(bromanyl)methylsulfonyl]-1,2,4-triazol-4-yl]benzenesulfonate Openeye Name: sodium 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonate CAS Name: sodium 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonate IUPAC Name: sodium 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]benzenesulfonate Traditional Name: sodium 4-[3-(tribromomethylsulfonyl)-5-tridecyl-1,2,4-triazol-4-yl]besylate Formula: C22H31Br3N3NaO5S2 MolecularWeight: 744.33041

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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.[Na+]

Isomeric SMILES

CCCCCCCCCCCCCC1=NN=C(N1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)C(Br)(Br)Br.[Na+]

InChI

InChI=1S/C22H32Br3N3O5S2.Na/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);/q;+1/p-1