but-2-ynoxybenzene; 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid

Systemtic Name: but-2-ynoxybenzene; 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid Openeye Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene CAS Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene IUPAC Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene Traditional Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid; but-2-ynoxybenzene Formula: C23H25N2O6S+ MolecularWeight: 457.5194

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)O)C(=O)C2=CC=CC=C2

Isomeric SMILES

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H14N2O5S.C10H10O/c16-12(10-4-2-1-3-5-10)14-7-6-11(13(17)18)15(9-8-14)21(19)20;1-2-3-9-11-10-7-5-4-6-8-10/h1-5,11H,6-9H2;4-8H,9H2,1H3/p+1