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

Systemtic Name: 3-[(4-iodophenyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid; methoxybenzene Openeye Name: anisole; 3-[(4-iodophenyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: 3-[(4-iodophenyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid; methoxybenzene IUPAC Name: anisole; 3-[(4-iodophenyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-[(4-iodophenyl)sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C20H22IN2O7S2+ MolecularWeight: 593.43235

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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=C(C=C2)I)C(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C13H13IN2O6S2.C7H8O/c14-9-4-6-10(7-5-9)24(21,22)15-11-3-1-2-8-16(23(19)20)12(11)13(17)18;1-8-7-5-3-2-4-6-7/h1-2,4-7,11-12,15H,3,8H2;2-6H,1H3/p+1