sodium 1,1-dioxo-1λ6,2-benzothiazol-3-olate hydrate

• ChemBase编号: 132412
• 分子式: C7H6NNaO4S
• 平均质量: 223.18161
• 单一同位素质量: 222.99152296
• SMILES: c1ccc2c(c1)C(=NS2(=O)=O)[O-].O.[Na+]
• Canonical SMILES: [O-]C1=NS(=O)(=O)c2c1cccc2.O.[Na+]
• InChI: InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
• InChIKey: ILJOYZVVZZFIKA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1,1-dioxo-1λ^6,2-benzothiazol-3-olate hydrate
• IUPAC传统名: sodium 1,1-dioxo-1λ^6,2-benzothiazol-3-olate hydrate
• 别名: 2,3-Dihydro-3-oxobenzisosulfonazole 钠盐; 2-磺基苯酸亚胺 钠盐; 可溶糖精; 邻磺酰苯甲酰亚胺 钠盐; 糖精 钠盐 水合物; 糖精 钠盐 水合物; 糖精钠; Saccharin sodium salt hydrate; 2,3-Dihydro-3-oxobenzisosulfonazole sodium salt; 2-Sulfobenzoic acid imide sodium salt; o-Sulfobenzimide sodium salt; Saccharin soluble; Saccharin sodium salt hydrate; Sodium Saccharin

登记号

• CAS号: 82385-42-0
• EC号: 204-886-1
• MDL号: MFCD00149605
• Beilstein号: 3599229
• PubChem SID: 24871502; 162226689; 24899456; 24899685
• PubChem CID: 23696271
• E编码: E954

理论计算性质

• Acid pKa: 4.8270755
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.060320485
• LogD (pH = 7.4): -1.7122787
• Log P: 0.81631434
• 摩尔折射率: 53.2663 cm^3
• 极化性: 16.711176 Å^3
• 极化表面积: 69.56 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

• 溶解度: H2O: soluble1 M at 20 °C, clear, colorless
• 甜度: 300 × sucrose

安全信息

• RTECS编号: DE4550000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (NT); ≥99%
• 级别: analytical standard
• 包装: pkg of 1 g
• 杂质: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤15% water
• 痕量阳离子: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.001%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• 痕量阴离子: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Empirical Formula (Hill Notation): C7H4NNaO3S · xH2O

详细说明

Sigma Aldrich - S1002

Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.

Sigma Aldrich - S6047

Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.