6-chloranyl-2-[(4-methoxycarbonylphenyl)methyl]-1-oxidanylidene-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid

Systemtic Name: 6-chloranyl-2-[(4-methoxycarbonylphenyl)methyl]-1-oxidanylidene-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid CAS Name: 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-2-[(4-methoxycarbonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid Traditional Name: 2-(4-carbomethoxybenzyl)-6-chloro-1-keto-4-triflyloxy-isoquinoline-3-carboxylic acid Formula: C20H13ClF3NO8S MolecularWeight: 519.83233

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Cl)OS(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Cl)OS(=O)(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C20H13ClF3NO8S/c1-32-19(29)11-4-2-10(3-5-11)9-25-15(18(27)28)16(33-34(30,31)20(22,23)24)14-8-12(21)6-7-13(14)17(25)26/h2-8H,9H2,1H3,(H,27,28)