3-nitrobenzenesulfonic acid; terephthalate

Systemtic Name: 3-nitrobenzenesulfonic acid; terephthalate Openeye Name: 3-nitrobenzenesulfonic acid; terephthalate CAS Name: 3-nitrobenzenesulfonic acid; terephthalate IUPAC Name: 3-nitrobenzenesulfonic acid; terephthalate Traditional Name: 3-nitrobesylic acid; terephthalate Formula: C20H14N2O14S2-2 MolecularWeight: 570.46016

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=CC(=C1)S(=O)(=O)O)[N+](=O)[O-].C1=CC(=CC=C1C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C8H6O4.2C6H5NO5S/c9-7(10)5-1-2-6(4-3-5)8(11)12;2*8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,9,10)(H,11,12);2*1-4H,(H,10,11,12)/p-2