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

Systemtic Name: methoxybenzene; 3-(naphthalen-1-ylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: anisole; 3-(1-naphthylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: methoxybenzene; 3-(1-naphthalenylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: anisole; 3-(naphthalen-1-ylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-(1-naphthylsulfonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C24H25N2O7S2+ MolecularWeight: 517.5945

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NS(=O)(=O)C2=CC=CC3=CC=CC=C32)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NS(=O)(=O)C2=CC=CC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C17H16N2O6S2.C7H8O/c20-17(21)16-14(9-3-4-11-19(16)26(22)23)18-27(24,25)15-10-5-7-12-6-1-2-8-13(12)15;1-8-7-5-3-2-4-6-7/h1-8,10,14,16,18H,9,11H2;2-6H,1H3/p+1