2-(3,4-disulfooxyphenyl)carbonyl-6-sulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-(3,4-disulfooxyphenyl)carbonyl-6-sulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[(3,4-disulfooxyphenyl)-oxomethyl]-6-sulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-(3,4-disulfooxybenzoyl)-6-sulfooxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-(3,4-disulfoxybenzoyl)-6-sulfoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C17H15NO15S3 MolecularWeight: 569.4937

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=C1C=C(C=C2)OS(=O)(=O)O)C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O

Isomeric SMILES

C1C(N(CC2=C1C=C(C=C2)OS(=O)(=O)O)C(=O)C3=CC(=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C17H15NO15S3/c19-16(9-2-4-14(32-35(25,26)27)15(7-9)33-36(28,29)30)18-8-10-1-3-12(31-34(22,23)24)5-11(10)6-13(18)17(20)21/h1-5,7,13H,6,8H2,(H,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)