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

Systemtic Name: 6-chloranyl-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 6-chloro-1-keto-2-(4-mesylbenzyl)-4-(3-methylolphenyl)isoquinoline-3-carboxylic acid Formula: C25H20ClNO6S MolecularWeight: 497.9474

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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)C4=CC(=CC=C4)CO)C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Cl)C4=CC(=CC=C4)CO)C(=O)O

InChI

InChI=1S/C25H20ClNO6S/c1-34(32,33)19-8-5-15(6-9-19)13-27-23(25(30)31)22(17-4-2-3-16(11-17)14-28)21-12-18(26)7-10-20(21)24(27)29/h2-12,28H,13-14H2,1H3,(H,30,31)