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

Systemtic Name: but-2-ynoxybenzene; methyl 6-(2-azanyl-2-oxidanylidene-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate Openeye Name: but-2-ynoxybenzene; methyl 6-(2-amino-2-oxo-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate CAS Name: 6-(2-amino-2-oxoethyl)-2,2-dimethyl-4-sulfonyl-3-thiomorpholin-4-iumcarboxylic acid methyl ester; but-2-ynoxybenzene IUPAC Name: but-2-ynoxybenzene; methyl 6-(2-amino-2-oxoethyl)-2,2-dimethyl-4-sulfonylthiomorpholin-4-ium-3-carboxylate Traditional Name: 6-(2-amino-2-keto-ethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylic acid methyl ester; but-2-ynoxybenzene Formula: C20H27N2O6S2+ MolecularWeight: 455.56818

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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)OC)C

Isomeric SMILES

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

InChI

InChI=1S/C10H16N2O5S2.C10H10O/c1-10(2)8(9(14)17-3)12(19(15)16)5-6(18-10)4-7(11)13;1-2-3-9-11-10-7-5-4-6-8-10/h6,8H,4-5H2,1-3H3,(H-,11,13);4-8H,9H2,1H3/p+1