N-[2-(methanesulfonylsulfanyl)ethyl]anthracene-2-carboxamide

• ChemBase编号: 163689
• 分子式: C18H17NO3S2
• 平均质量: 359.46248
• 单一同位素质量: 359.06498541
• SMILES: c1ccc2c(c1)cc1c(c2)ccc(c1)C(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)cc1c(c2)cccc1)NCCSS(=O)(=O)C
• InChI: InChI=1S/C18H17NO3S2/c1-24(21,22)23-9-8-19-18(20)16-7-6-15-10-13-4-2-3-5-14(13)11-17(15)12-16/h2-7,10-12H,8-9H2,1H3,(H,19,20)
• InChIKey: JDQIUGACVGSHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methanesulfonylsulfanyl)ethyl]anthracene-2-carboxamide
• IUPAC传统名: N-[2-(methanesulfonylsulfanyl)ethyl]anthracene-2-carboxamide
• 别名: Methanesulfonothioic Acid S-[2-[(2-Anthracenylcarbonyl)amino]ethyl] Ester; 2-Carboxyanthracene MTSEA Amide

登记号

• CAS号: 1159977-18-0
• PubChem SID: 162257824
• PubChem CID: 46780175

理论计算性质

• Acid pKa: 15.012164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5388203
• LogD (pH = 7.4): 2.5388205
• Log P: 2.5388205
• 摩尔折射率: 98.5876 cm^3
• 极化性: 41.018574 Å^3
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C177760

Anthracene MTS derivative. A special spin-marker.