2-[1-[(2S)-3-(4-bromanylphenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate

Systemtic Name: 2-[1-[(2S)-3-(4-bromanylphenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate Openeye Name: 2-[1-[(2S)-3-(4-bromophenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate CAS Name: 2-[1-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]-4-pyridin-1-iumyl]ethanesulfonate IUPAC Name: 2-[1-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]pyridin-1-ium-4-yl]ethanesulfonate Traditional Name: 2-[1-[(2S)-3-(4-bromophenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate Formula: C16H18BrNO5S MolecularWeight: 416.28682

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1OCC(C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O)Br

Isomeric SMILES

C1=CC(=CC=C1OC[C@H](C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O)Br

InChI

InChI=1S/C16H18BrNO5S/c17-14-1-3-16(4-2-14)23-12-15(19)11-18-8-5-13(6-9-18)7-10-24(20,21)22/h1-6,8-9,15,19H,7,10-12H2/t15-/m0/s1