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

Systemtic Name: methoxybenzene; 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: anisole; 3-(benzyloxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: methoxybenzene; 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: anisole; 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-(benzoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C22H26NO6S+ MolecularWeight: 432.50994

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1COCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1COCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C15H17NO5S.C7H8O/c17-15(18)14-13(8-4-5-9-16(14)22(19)20)11-21-10-12-6-2-1-3-7-12;1-8-7-5-3-2-4-6-7/h1-7,13-14H,8-11H2;2-6H,1H3/p+1