sulfonylideneoxidane; trimethylamine

• ChemBase编号: 89796
• 分子式: C3H9NO3S
• 平均质量: 139.17346
• 单一同位素质量: 139.03031415
• SMILES: N(C)(C)C.S(=O)(=O)=O
• Canonical SMILES: CN(C)C.O=S(=O)=O
• InChI: InChI=1S/C3H9N.O3S/c2*1-4(2)3/h1-3H3
• InChIKey: DXASQZJWWGZNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sulfonylideneoxidane; trimethylamine
• IUPAC传统名: sulfur trioxide; trimethylamine
• 别名: 硫磺三氧三甲胺联合体; 三甲基铵三氧化硫共聚物; 三氧化硫三甲胺复合物; NSC 9838; Trimethylamine sulfur trioxide complex; Sulfur trioxide trimethylamine complex; Trimethylamine sulphur trioxide complex; Sulphur trioxide trimethylamine complex 95%; Trimethylamine-sulfur trioxide complex; Sulfur trioxide-trimethylamine complex

登记号

• CAS号: 3162-58-1
• EC号: 221-614-7
• MDL号: MFCD00012421
• Beilstein号: 3681759
• PubChem SID: 24848242; 162076652
• PubChem CID: 222852

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.208248
• LogD (pH = 7.4): -1.966536
• Log P: 0.19016947
• 摩尔折射率: 19.9881 cm^3
• 极化性: 7.800994 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 232 °C (dec.)(lit.); 232(dec.)°C; ca 235°C dec.

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 95%
• 线性分子式: (CH3)3N · SO3

详细说明

Sigma Aldrich - 135879

包装
5, 100, 500 g in glass bottle
Application
Reactant for sulfation reactions involving:
• Synthesis of sulfate-conjugated resveratrol metabolites1
• Chitooligosaccharides used for anti-HIV-1 activity2
• Dodecyl thioglycopyranoside used as a surfactant for enantiomeric separation3
• Glycosaminoglycans which facilitate activation of signaling pathways dependent on sulfation pattern4
• Polysaccharides as heparan sulfate mimetics5Nucleophile for the synthesis of α-tosyloxy ketones6

参考文献

• Conditions have been described for the conversion of organolithiums in THF to sulfonic acids by insertion of SO₃ into the C-Li bond: J. Org. Chem., 61, 1530 (1996):
  
• Converts alcohols and phenols to their monosulfates under mild conditions: Ber., 57, 1045 (1924); J. Am. Chem. Soc., 74, 5212 (1952).
• Reagent for the dehydration of oximes: Synthesis, 702 (1978).