3-[[4,6-bis[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Systemtic Name: 3-[[4,6-bis[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Openeye Name: 3-[[4,6-bis(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid CAS Name: 3-[[4,6-bis(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid IUPAC Name: 3-[[4,6-bis(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Traditional Name: 3-[[4,6-bis(3-sulfoanilino)-s-triazin-2-yl]amino]besylic acid Formula: C21H18N6O9S3 MolecularWeight: 594.59742

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)O)NC4=CC(=CC=C4)S(=O)(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=CC=C3)S(=O)(=O)O)NC4=CC(=CC=C4)S(=O)(=O)O

InChI

InChI=1S/C21H18N6O9S3/c28-37(29,30)16-7-1-4-13(10-16)22-19-25-20(23-14-5-2-8-17(11-14)38(31,32)33)27-21(26-19)24-15-6-3-9-18(12-15)39(34,35)36/h1-12H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H3,22,23,24,25,26,27)