ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate tetrafluoroborate

Systemtic Name: ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate tetrafluoroborate Openeye Name: ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate tetrafluoroborate CAS Name: 2-ethyl-3-phenyl-1H-2-benzothiopyran-2-ium-4-carboxylic acid ethyl ester tetrafluoroborate IUPAC Name: ethyl 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylate tetrafluoroborate Traditional Name: 2-ethyl-3-phenyl-1H-isothiochromen-2-ium-4-carboxylic acid ethyl ester tetrafluoroborate Formula: C20H21BF4O2S MolecularWeight: 412.249153

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.CCOC(=O)C1=C([S+](CC2=CC=CC=C21)CC)C3=CC=CC=C3

Isomeric SMILES

[B-](F)(F)(F)F.CCOC(=O)C1=C([S+](CC2=CC=CC=C21)CC)C3=CC=CC=C3

InChI

InChI=1S/C20H21O2S.BF4/c1-3-22-20(21)18-17-13-9-8-12-16(17)14-23(4-2)19(18)15-10-6-5-7-11-15;2-1(3,4)5/h5-13H,3-4,14H2,1-2H3;/q+1;-1