1-(2-fluoranyl-4-methylsulfonyl-phenyl)-1,4-diazepan-4-ium

Systemtic Name: 1-(2-fluoranyl-4-methylsulfonyl-phenyl)-1,4-diazepan-4-ium Openeye Name: 1-(2-fluoro-4-methylsulfonyl-phenyl)-1,4-diazepan-4-ium CAS Name: 1-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-4-ium IUPAC Name: 1-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-4-ium Traditional Name: 1-(2-fluoro-4-mesyl-phenyl)-1,4-diazepan-4-ium Formula: C12H18FN2O2S+ MolecularWeight: 273.346923

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH2+]CC2)F

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2CCC[NH2+]CC2)F

InChI

InChI=1S/C12H17FN2O2S/c1-18(16,17)10-3-4-12(11(13)9-10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3/p+1