6-(bromomethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate; but-2-ynoxybenzene

Systemtic Name: 6-(bromomethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate; but-2-ynoxybenzene Openeye Name: 6-(bromomethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate; but-2-ynoxybenzene CAS Name: 6-(bromomethyl)-2,2-dimethyl-4-sulfonyl-3-thiomorpholin-4-iumcarboxylate; but-2-ynoxybenzene IUPAC Name: 6-(bromomethyl)-2,2-dimethyl-4-sulfonylthiomorpholin-4-ium-3-carboxylate; but-2-ynoxybenzene Traditional Name: 6-(bromomethyl)-2,2-dimethyl-4-sulfonyl-thiomorpholin-4-ium-3-carboxylate; but-2-ynoxybenzene Formula: C18H22BrNO5S2 MolecularWeight: 476.40498

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H10O.C8H12BrNO4S2/c1-2-3-9-11-10-7-5-4-6-8-10;1-8(2)6(7(11)12)10(16(13)14)4-5(3-9)15-8/h4-8H,9H2,1H3;5-6H,3-4H2,1-2H3