2-methyl-2-[3-(2-methylpropylsulfonyl)propyl]-1,2-oxaziridin-2-ium-3-one; 3-phenylpropanoic acid

Systemtic Name: 2-methyl-2-[3-(2-methylpropylsulfonyl)propyl]-1,2-oxaziridin-2-ium-3-one; 3-phenylpropanoic acid Openeye Name: 2-(3-isobutylsulfonylpropyl)-2-methyl-oxaziridin-2-ium-3-one; 3-phenylpropanoic acid CAS Name: 2-methyl-2-[3-(2-methylpropylsulfonyl)propyl]-3-oxaziridin-2-iumone; 3-phenylpropanoic acid IUPAC Name: 2-methyl-2-[3-(2-methylpropylsulfonyl)propyl]oxaziridin-2-ium-3-one; 3-phenylpropanoic acid Traditional Name: hydrocinnamic acid; 2-(3-isobutylsulfonylpropyl)-2-methyl-oxaziridin-2-ium-3-one Formula: C18H28NO6S+ MolecularWeight: 386.48302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CS(=O)(=O)CCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)O

Isomeric SMILES

CC(C)CS(=O)(=O)CCC[N+]1(C(=O)O1)C.C1=CC=C(C=C1)CCC(=O)O

InChI

InChI=1S/C9H18NO4S.C9H10O2/c1-8(2)7-15(12,13)6-4-5-10(3)9(11)14-10;10-9(11)7-6-8-4-2-1-3-5-8/h8H,4-7H2,1-3H3;1-5H,6-7H2,(H,10,11)/q+1;