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

Systemtic Name: 6-chloranyl-4-[4-(1-hydroxyethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-4-[4-(1-hydroxyethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-4-[4-(1-hydroxyethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-4-[4-(1-hydroxyethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 6-chloro-4-[4-(1-hydroxyethyl)phenyl]-1-keto-2-(4-mesylbenzyl)isoquinoline-3-carboxylic acid Formula: C26H22ClNO6S MolecularWeight: 511.97398

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)S(=O)(=O)C)C(=O)O)O

Isomeric SMILES

CC(C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)S(=O)(=O)C)C(=O)O)O

InChI

InChI=1S/C26H22ClNO6S/c1-15(29)17-5-7-18(8-6-17)23-22-13-19(27)9-12-21(22)25(30)28(24(23)26(31)32)14-16-3-10-20(11-4-16)35(2,33)34/h3-13,15,29H,14H2,1-2H3,(H,31,32)