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

Systemtic Name: 3-(1-benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid; methoxybenzene Openeye Name: anisole; 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; methoxybenzene IUPAC Name: anisole; 3-(1-benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-(benzofuran-2-yl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C22H22NO6S+ MolecularWeight: 428.47818

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1C2=CC3=CC=CC=C3O2)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1C2=CC3=CC=CC=C3O2)C(=O)O

InChI

InChI=1S/C15H13NO5S.C7H8O/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;1-8-7-5-3-2-4-6-7/h1-5,7,9,11,14H,6,8H2;2-6H,1H3/p+1