6-chloranyl-4-(4-methylsulfonylphenyl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid

Systemtic Name: 6-chloranyl-4-(4-methylsulfonylphenyl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-3-carboxylic acid Openeye Name: 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-4-(4-methylsulfonylphenyl)-1-oxo-2-(phenylmethyl)-3-isoquinolinecarboxylic acid IUPAC Name: 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 2-benzyl-6-chloro-1-keto-4-(4-mesylphenyl)isoquinoline-3-carboxylic acid Formula: C24H18ClNO5S MolecularWeight: 467.92142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H18ClNO5S/c1-32(30,31)18-10-7-16(8-11-18)21-20-13-17(25)9-12-19(20)23(27)26(22(21)24(28)29)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,28,29)