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

Systemtic Name: 6-chloranyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid CAS Name: 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-(trifluoromethylsulfonyloxy)isoquinoline-3-carboxylic acid Traditional Name: 6-chloro-1-keto-2-(4-mesylbenzyl)-4-triflyloxy-isoquinoline-3-carboxylic acid Formula: C19H13ClF3NO8S2 MolecularWeight: 539.88663

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=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

CS(=O)(=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/C19H13ClF3NO8S2/c1-33(28,29)12-5-2-10(3-6-12)9-24-15(18(26)27)16(32-34(30,31)19(21,22)23)14-8-11(20)4-7-13(14)17(24)25/h2-8H,9H2,1H3,(H,26,27)