N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide

• ChemBase编号: 176179
• 分子式: C19H39NO3S2
• 平均质量: 393.64786
• 单一同位素质量: 393.23713611
• SMILES: C(=O)(NCCSS(=O)(=O)C)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCCSS(=O)(=O)C
• InChI: InChI=1S/C19H39NO3S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-24-25(2,22)23/h3-18H2,1-2H3,(H,20,21)
• InChIKey: WPEYIPXVPAKKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide
• IUPAC传统名: N-[2-(methanesulfonylsulfanyl)ethyl]hexadecanamide
• 别名: Methanesulfonothioic Acid S-[2-[(1-Oxohexadecyl)amino]ethyl] Ester; Palmitoyl Aminoethyl Methanethiosulfonate

登记号

• CAS号: 1076199-30-8
• PubChem SID: 164232089
• PubChem CID: 46782674

理论计算性质

• Acid pKa: 15.419608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1856203
• LogD (pH = 7.4): 5.1856213
• Log P: 5.1856213
• 摩尔折射率: 109.4566 cm^3
• 极化性: 44.236134 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - P145000

An intermediate in the synthesis of peptides.