2-[[2-[(2-sulfophenyl)amino]pyrimidin-4-yl]amino]benzenesulfonic acid

Systemtic Name: 2-[[2-[(2-sulfophenyl)amino]pyrimidin-4-yl]amino]benzenesulfonic acid Openeye Name: 2-[[2-(2-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid CAS Name: 2-[[2-(2-sulfoanilino)-4-pyrimidinyl]amino]benzenesulfonic acid IUPAC Name: 2-[[2-(2-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid Traditional Name: 2-[[2-(2-sulfoanilino)pyrimidin-4-yl]amino]besylic acid Formula: C16H14N4O6S2 MolecularWeight: 422.43556

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC2=NC(=NC=C2)NC3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)NC2=NC(=NC=C2)NC3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H14N4O6S2/c21-27(22,23)13-7-3-1-5-11(13)18-15-9-10-17-16(20-15)19-12-6-2-4-8-14(12)28(24,25)26/h1-10H,(H,21,22,23)(H,24,25,26)(H2,17,18,19,20)