1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane

• ChemBase编号: 178306
• 分子式: C11H24O6S2
• 平均质量: 316.43466
• 单一同位素质量: 316.10143049
• SMILES: C(OCCOCCOCCOCCSS(=O)(=O)C)C
• Canonical SMILES: CCOCCOCCOCCOCCSS(=O)(=O)C
• InChI: InChI=1S/C11H24O6S2/c1-3-14-4-5-15-6-7-16-8-9-17-10-11-18-19(2,12)13/h3-11H2,1-2H3
• InChIKey: COZCGLWWZOJWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane
• IUPAC传统名: 1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecane
• 别名: 3,6,9,12-Tetraoxatetradecane-1-yl-methanethiosulfonate

登记号

• PubChem SID: 164234216
• PubChem CID: 71752424

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1472643
• LogD (pH = 7.4): -0.1472643
• Log P: -0.1472643
• 摩尔折射率: 76.5457 cm^3
• 极化性: 31.180614 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T306260

A mono-functional cysteine reactive analog of 3,6,9,12-Tetraoxatetradecane-1,14-diyl-bis-methanethiosulfonate (T306280).