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

Systemtic Name: 4-(4-carboxyphenyl)-6-chloranyl-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 4-(4-carboxyphenyl)-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 4-(4-carboxyphenyl)-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 4-(4-carboxyphenyl)-6-chloro-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 4-(4-carboxyphenyl)-6-chloro-1-keto-2-(4-mesylbenzyl)isoquinoline-3-carboxylic acid Formula: C25H18ClNO7S MolecularWeight: 511.93092

Click to see the large picture

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=C(C=C4)C(=O)O)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=C(C=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C25H18ClNO7S/c1-35(33,34)18-9-2-14(3-10-18)13-27-22(25(31)32)21(15-4-6-16(7-5-15)24(29)30)20-12-17(26)8-11-19(20)23(27)28/h2-12H,13H2,1H3,(H,29,30)(H,31,32)