7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carbaldehyde; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carbaldehyde; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carbaldehyde; 2,2,2-trifluoroacetate CAS Name: 7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carboxaldehyde; 2,2,2-trifluoroacetate IUPAC Name: 7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carbaldehyde; 2,2,2-trifluoroacetate Traditional Name: 7,9-dimethoxy-1-phenyl-3,5-dihydro-2H-1,4-benzothiazepin-1-ium-4-carbaldehyde; 2,2,2-trifluoroacetate Formula: C20H20F3NO5S MolecularWeight: 443.43671

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C2C(=C1)CN(CC[S+]2C3=CC=CC=C3)C=O)OC.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

COC1=CC(=C2C(=C1)CN(CC[S+]2C3=CC=CC=C3)C=O)OC.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C18H20NO3S.C2HF3O2/c1-21-15-10-14-12-19(13-20)8-9-23(16-6-4-3-5-7-16)18(14)17(11-15)22-2;3-2(4,5)1(6)7/h3-7,10-11,13H,8-9,12H2,1-2H3;(H,6,7)/q+1;/p-1