methoxybenzene; 3-[(phenylmethyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid

Systemtic Name: methoxybenzene; 3-[(phenylmethyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: anisole; 3-(benzylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: methoxybenzene; 3-[(phenylmethyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: anisole; 3-(benzylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-(benzylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C21H25N2O7S2+ MolecularWeight: 481.5624

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NS(=O)(=O)CC2=CC=CC=C2)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NS(=O)(=O)CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C14H16N2O6S2.C7H8O/c17-14(18)13-12(8-4-5-9-16(13)23(19)20)15-24(21,22)10-11-6-2-1-3-7-11;1-8-7-5-3-2-4-6-7/h1-7,12-13,15H,8-10H2;2-6H,1H3/p+1