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Brominated Methanesulfonates: Characterization of K[Br<sub>3</sub>CSO<sub>3</sub>] ⋅ H<sub>2</sub>O, K<sub>2</sub>[Br<sub>2</sub>C(SO<sub>3</sub>)<sub>2</sub>] ⋅ H<sub>2</sub>O and K<sub>3</sub>[BrC(SO<sub>3</sub>)<sub>3</sub>] ⋅ H<sub>2</sub>O.

ABSTRACT: Bromination of phenyl methanesulfonate, C6H5OSO2CH3, with KOBr followed by hydrolytic cleavage of the phenyl ester leads to the tribromomethanesulfonate ("tribrate") K[Br3CSO3] ⋅ H2O, which crystallizes in a hitherto unknown triclinic modification (P 1-$\overline{1}$ , a = 662.87(4) pm, b = 1090.98(7) pm, c = 1273.98(8) pm, α = 106.079(2)°, β = 93.438(2)°, γ = 90.121(2)°). In contrast to the synthesis of the tribrate, in which an aromatic ring must be present at the SO3 group for a successful bromination, the synthesis of K2[Br2C(SO3)2] ⋅ H2O (monoclinic, P21/c, Z = 4, a = 717.17(3) pm, b = 710.78(3) pm, c = 2092.50(9) pm, β = 94.732(2)°) and K3[BrC(SO3)3] ⋅ H2O (tetragonal, P43, Z = 4, a = 713.6(1) pm, c = 2324.50(7) pm) using KOBr do not need the phenylesters as starting materials. Comparing the CS bond lengths of the different anions with each other, a trend emerges in which the CS bond length increases with increasing number of SO3 groups (decreasing number of Br atoms). Furthermore, an increase in thermal stability by ≈50 °C per additional SO3 group can be observed. The compounds are characterized by X-ray diffraction, vibrational spectroscopy, and thermal analyses.

SUBMITTER: Eppers K 

PROVIDER: S-EPMC12831925 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature

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Brominated Methanesulfonates: Characterization of K[Br&lt;sub&gt;3&lt;/sub&gt;CSO&lt;sub&gt;3&lt;/sub&gt;] ⋅ H&lt;sub&gt;2&lt;/sub&gt;O, K&lt;sub&gt;2&lt;/sub&gt;[Br&lt;sub&gt;2&lt;/sub&gt;C(SO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;2&lt;/sub&gt;] ⋅ H&lt;sub&gt;2&lt;/sub&gt;O and K&lt;sub&gt;3&lt;/sub&gt;[BrC(SO&lt;sub&gt;3&lt;/sub&gt;)&lt;sub&gt;3&lt;/sub&gt;] ⋅ H&lt;sub&gt;2&lt;/sub&gt;O.

Eppers Katrin K   Sander Celina C   van Gerven D D   Wickleder Mathias S MS  

ChemistryOpen 20251105 1

Bromination of phenyl methanesulfonate, C<sub>6</sub>H<sub>5</sub>OSO<sub>2</sub>CH<sub>3</sub>, with KOBr followed by hydrolytic cleavage of the phenyl ester leads to the tribromomethanesulfonate ("tribrate") K[Br<sub>3</sub>CSO<sub>3</sub>] ⋅ H<sub>2</sub>O, which crystallizes in a hitherto unknown triclinic modification (P 1-$\overline{1}$ , a = 662.87(4) pm, b = 1090.98(7) pm, c = 1273.98(8) pm, α = 106.079(2)°, β = 93.438(2)°, γ = 90.121(2)°). In contrast to the synthesis of the tribrate, i  ...[more]

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