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

Systemtic Name: methoxybenzene; 3-[[(E)-2-phenylethenyl]sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: anisole; 3-[[(E)-styryl]sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: methoxybenzene; 3-[[(E)-2-phenylethenyl]sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: anisole; 3-[[(E)-2-phenylethenyl]sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-[[(E)-styryl]sulfonylamino]-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C22H25N2O7S2+ MolecularWeight: 493.5731

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H16N2O6S2.C7H8O/c18-15(19)14-13(8-4-5-10-17(14)24(20)21)16-25(22,23)11-9-12-6-2-1-3-7-12;1-8-7-5-3-2-4-6-7/h1-7,9,11,13-14,16H,8,10H2;2-6H,1H3/p+1/b11-9+;