3-carboxy-4-oxidanyl-benzenesulfonate; 3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine

Systemtic Name: 3-carboxy-4-oxidanyl-benzenesulfonate; 3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine Openeye Name: 3-carboxy-4-hydroxy-benzenesulfonate; 3-[(2-chlorophenyl)methyl]thiazol-3-ium-2-amine CAS Name: 3-carboxy-4-hydroxybenzenesulfonate; 3-[(2-chlorophenyl)methyl]-2-thiazol-3-iumamine IUPAC Name: 3-carboxy-4-hydroxybenzenesulfonate; 3-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine Traditional Name: 3-carboxy-4-hydroxy-besylate; [3-(2-chlorobenzyl)thiazol-3-ium-2-yl]amine Formula: C17H15ClN2O6S2 MolecularWeight: 442.8938

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C[N+]2=C(SC=C2)N)Cl.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O

Isomeric SMILES

C1=CC=C(C(=C1)C[N+]2=C(SC=C2)N)Cl.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O

InChI

InChI=1S/C10H9ClN2S.C7H6O6S/c11-9-4-2-1-3-8(9)7-13-5-6-14-10(13)12;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-6,12H,7H2;1-3,8H,(H,9,10)(H,11,12,13)