6-[[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[[4-(3-bromophenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]sesamol Formula: C18H20BrN2O5S+ MolecularWeight: 456.3308

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2O)OCO3)S(=O)(=O)C4=CC(=CC=C4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2O)OCO3)S(=O)(=O)C4=CC(=CC=C4)Br

InChI

InChI=1S/C18H19BrN2O5S/c19-14-2-1-3-15(9-14)27(23,24)21-6-4-20(5-7-21)11-13-8-17-18(10-16(13)22)26-12-25-17/h1-3,8-10,22H,4-7,11-12H2/p+1