[2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid potassium

• ChemBase编号: 133976
• 分子式: C6H12KO24S6
• 平均质量: 699.63338
• 单一同位素质量: 698.76798394
• SMILES: C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[K]
• Canonical SMILES: OS(=O)(=O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O.[K]
• InChI: InChI=1S/C6H12O24S6.K/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
• InChIKey: ZAOUDNHHZSMXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,3,4,5,6-pentakis(sulfooxy)cyclohexyl]oxidanesulfonic acid potassium
• IUPAC传统名: D-myo-inositol-hexasulphate potassium
• 别名: Inositol hexakissulfate; InsS6; myo-Inositol hexasulfate hexapotassium salt

登记号

• CAS号: 28434-25-5
• MDL号: MFCD00055894
• PubChem SID: 162228253; 24896081
• PubChem CID: 16219522

理论计算性质

• Acid pKa: -3.4661446
• 质子受体: 18
• 质子供体: 6
• LogD (pH = 5.5): -17.710482
• LogD (pH = 7.4): -17.710487
• Log P: -3.452095
• 摩尔折射率: 95.7258 cm^3
• 极化性: 45.41419 Å^3
• 极化表面积: 381.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - I6005

Biochem/physiol Actions
InsS6 has a molecular footprint and negative surface charge that is similar to that of phytic acid (InsP6), but with lower biological activity. It is used as a control in studies of the cellular actions of phytic acid. It is also a competitive inhibitor of Aspergillus phytase.