sodium 5-isothiocyanatobenzene-1,3-dicarboxylic acid

Systemtic Name: sodium 5-isothiocyanatobenzene-1,3-dicarboxylic acid Openeye Name: sodium 5-isothiocyanatobenzene-1,3-dicarboxylic acid CAS Name: sodium 5-isothiocyanatobenzene-1,3-dicarboxylic acid IUPAC Name: sodium 5-isothiocyanatobenzene-1,3-dicarboxylic acid Traditional Name: sodium 5-isothiocyanatoisophthalic acid Formula: C9H5NNaO4S+ MolecularWeight: 246.19507

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H5NO4S.Na/c11-8(12)5-1-6(9(13)14)3-7(2-5)10-4-15;/h1-3H,(H,11,12)(H,13,14);/q;+1