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

Systemtic Name: methoxybenzene; 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Openeye Name: anisole; 3-(benzyloxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid CAS Name: methoxybenzene; 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid IUPAC Name: anisole; 3-(phenylmethoxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Traditional Name: anisole; 3-(benzyloxycarbonylamino)-1-sulfonyl-2,3,4,7-tetrahydroazepin-1-ium-2-carboxylic acid Formula: C22H25N2O7S+ MolecularWeight: 461.5081

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NC(=O)OCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

COC1=CC=CC=C1.C1C=CC[N+](=S(=O)=O)C(C1NC(=O)OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C15H16N2O6S.C7H8O/c18-14(19)13-12(8-4-5-9-17(13)24(21)22)16-15(20)23-10-11-6-2-1-3-7-11;1-8-7-5-3-2-4-6-7/h1-7,12-13H,8-10H2,(H-,16,18,19,20);2-6H,1H3/p+1