2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 1-keto-2-(4-mesylbenzyl)isoquinoline-3-carboxylic acid Formula: C18H15NO5S MolecularWeight: 357.3804

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=CC3=CC=CC=C3C2=O)C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=CC3=CC=CC=C3C2=O)C(=O)O

InChI

InChI=1S/C18H15NO5S/c1-25(23,24)14-8-6-12(7-9-14)11-19-16(18(21)22)10-13-4-2-3-5-15(13)17(19)20/h2-10H,11H2,1H3,(H,21,22)