3-(1-benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid

Systemtic Name: 3-(1-benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: 3-(benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: 3-(2-benzofuranyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: 3-(1-benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: 3-(benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C15H14NO5S+ MolecularWeight: 320.34036

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Descriptors Computed from Structure

Canonical SMILES:

C1C=CC[N+](=S(=O)=O)C(C1C2=CC3=CC=CC=C3O2)C(=O)O

Isomeric SMILES

C1C=CC[N+](=S(=O)=O)C(C1C2=CC3=CC=CC=C3O2)C(=O)O

InChI

InChI=1S/C15H13NO5S/c17-15(18)14-11(6-3-4-8-16(14)22(19)20)13-9-10-5-1-2-7-12(10)21-13/h1-5,7,9,11,14H,6,8H2/p+1