4-chloranyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid

Systemtic Name: 4-chloranyl-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid Openeye Name: 4-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid CAS Name: 4-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid IUPAC Name: 4-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid Traditional Name: 4-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid Formula: C18H18ClNO6S MolecularWeight: 411.85662

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)Cl)OC

InChI

InChI=1S/C18H18ClNO6S/c1-25-15-7-11-5-6-20(10-13(11)8-16(15)26-2)27(23,24)17-9-12(18(21)22)3-4-14(17)19/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22)