6-(2-azanyl-2-oxidanylidene-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylic acid; but-2-ynoxybenzene

Systemtic Name: 6-(2-azanyl-2-oxidanylidene-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylic acid; but-2-ynoxybenzene Openeye Name: 6-(2-amino-2-oxo-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylic acid; but-2-ynoxybenzene CAS Name: 6-(2-amino-2-oxoethyl)-2,2-dimethyl-4-sulfonyl-3-thiomorpholin-4-iumcarboxylic acid; but-2-ynoxybenzene IUPAC Name: 6-(2-amino-2-oxoethyl)-2,2-dimethyl-4-sulfonylthiomorpholin-4-ium-3-carboxylic acid; but-2-ynoxybenzene Traditional Name: 6-(2-amino-2-keto-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylic acid; but-2-ynoxybenzene Formula: C19H25N2O6S2+ MolecularWeight: 441.5416

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.CC1(C([N+](=S(=O)=O)CC(S1)CC(=O)N)C(=O)O)C

Isomeric SMILES

CC#CCOC1=CC=CC=C1.CC1(C([N+](=S(=O)=O)CC(S1)CC(=O)N)C(=O)O)C

InChI

InChI=1S/C10H10O.C9H14N2O5S2/c1-2-3-9-11-10-7-5-4-6-8-10;1-9(2)7(8(13)14)11(18(15)16)4-5(17-9)3-6(10)12/h4-8H,9H2,1H3;5,7H,3-4H2,1-2H3,(H2-,10,12,13,14)/p+1