3-[(E)-3-ethoxy-3-oxidanylidene-prop-1-enyl]-1-sulfonyl-azepan-1-ium-2-carboxylic acid; methoxybenzene

Systemtic Name: 3-[(E)-3-ethoxy-3-oxidanylidene-prop-1-enyl]-1-sulfonyl-azepan-1-ium-2-carboxylic acid; methoxybenzene Openeye Name: anisole; 3-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-1-sulfonyl-azepan-1-ium-2-carboxylic acid CAS Name: 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-sulfonyl-2-azepan-1-iumcarboxylic acid; methoxybenzene IUPAC Name: anisole; 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-sulfonylazepan-1-ium-2-carboxylic acid Traditional Name: anisole; 3-[(E)-3-ethoxy-3-keto-prop-1-enyl]-1-sulfonyl-azepan-1-ium-2-carboxylic acid Formula: C19H26NO7S+ MolecularWeight: 412.47724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=CC1CCCC[N+](=S(=O)=O)C1C(=O)O.COC1=CC=CC=C1

Isomeric SMILES

CCOC(=O)/C=C/C1CCCC[N+](=S(=O)=O)C1C(=O)O.COC1=CC=CC=C1

InChI

InChI=1S/C12H17NO6S.C7H8O/c1-2-19-10(14)7-6-9-5-3-4-8-13(20(17)18)11(9)12(15)16;1-8-7-5-3-2-4-6-7/h6-7,9,11H,2-5,8H2,1H3;2-6H,1H3/p+1/b7-6+;