4-methylbenzenesulfonic acid; 4-(pyridin-3-yloxymethyl)-3-azabicyclo[2.1.1]hexane

Systemtic Name: 4-methylbenzenesulfonic acid; 4-(pyridin-3-yloxymethyl)-3-azabicyclo[2.1.1]hexane Openeye Name: 4-methylbenzenesulfonic acid; 4-(3-pyridyloxymethyl)-3-azabicyclo[2.1.1]hexane CAS Name: 4-methylbenzenesulfonic acid; 4-(3-pyridinyloxymethyl)-3-azabicyclo[2.1.1]hexane IUPAC Name: 4-methylbenzenesulfonic acid; 4-(pyridin-3-yloxymethyl)-3-azabicyclo[2.1.1]hexane Traditional Name: 4-(3-pyridyloxymethyl)-3-azabicyclo[2.1.1]hexane; tosylic acid Formula: C18H22N2O4S MolecularWeight: 362.44328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1C2CC1(NC2)COC3=CN=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1C2CC1(NC2)COC3=CN=CC=C3

InChI

InChI=1S/C11H14N2O.C7H8O3S/c1-2-10(7-12-3-1)14-8-11-4-9(5-11)6-13-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,7,9,13H,4-6,8H2;2-5H,1H3,(H,8,9,10)