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

Systemtic Name: 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: 3-(benzyloxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: 3-(phenylmethoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: 3-(benzoxymethyl)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C15H18NO5S+ MolecularWeight: 324.37212

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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