5-isothiocyanatobenzene-1,3-dicarboxylic acid

Systemtic Name: 5-isothiocyanatobenzene-1,3-dicarboxylic acid Openeye Name: 5-isothiocyanatobenzene-1,3-dicarboxylic acid CAS Name: 5-isothiocyanatobenzene-1,3-dicarboxylic acid IUPAC Name: 5-isothiocyanatobenzene-1,3-dicarboxylic acid Traditional Name: 5-isothiocyanatoisophthalic acid Formula: C9H5NO4S MolecularWeight: 223.2053

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1C(=O)O)N=C=S)C(=O)O

Isomeric SMILES

C1=C(C=C(C=C1C(=O)O)N=C=S)C(=O)O

InChI

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