2-oxidanyl-4-phenyl-butane-1,2,3-tricarboxylic acid thiocyanate

Systemtic Name: 2-oxidanyl-4-phenyl-butane-1,2,3-tricarboxylic acid thiocyanate Openeye Name: 2-hydroxy-4-phenyl-butane-1,2,3-tricarboxylic acid thiocyanate CAS Name: 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid thiocyanate IUPAC Name: 2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid thiocyanate Traditional Name: 2-hydroxy-4-phenyl-butane-1,2,3-tricarboxylic acid thiocyanate Formula: C14H14NO7S- MolecularWeight: 340.32846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H14O7.CHNS/c14-10(15)7-13(20,12(18)19)9(11(16)17)6-8-4-2-1-3-5-8;2-1-3/h1-5,9,20H,6-7H2,(H,14,15)(H,16,17)(H,18,19);3H/p-1