(2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid

• ChemBase编号: 161049
• 分子式: C11H8F4N4O5S2
• 平均质量: 416.3286328
• 单一同位素质量: 415.98722426
• SMILES: c1(c(c(c(c(c1F)F)C(=O)N[C@@H](CSS(=O)(=O)C)C(=O)O)F)F)N=[N+]=[N-]
• Canonical SMILES: O=C(c1c(F)c(F)c(c(c1F)F)N=[N+]=[N-])N[C@H](C(=O)O)CSS(=O)(=O)C
• InChI: InChI=1S/C11H8F4N4O5S2/c1-26(23,24)25-2-3(11(21)22)17-10(20)4-5(12)7(14)9(18-19-16)8(15)6(4)13/h3H,2H2,1H3,(H,17,20)(H,21,22)/t3-/m0/s1
• InChIKey: JFNQPHWGTXGNNV-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-[(4-azido-2,3,5,6-tetrafluorophenyl)formamido]-3-(methanesulfonylsulfanyl)propanoic acid
• 别名: N-(4-Azido-2,3,5,6-tetrafluorobenzoyl)-L-cysteine Methanesulfonate; 4-Azido-2,3,5,6-tetrafluorobenzamido-L-cysteine Methanethiosulfonate

登记号

• CAS号: 352000-06-7
• PubChem SID: 162255184
• PubChem CID: 29972464

理论计算性质

• Acid pKa: 2.4769783
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.778763
• LogD (pH = 7.4): -2.3900638
• Log P: 1.240984
• 摩尔折射率: 82.6703 cm^3
• 极化性: 30.33488 Å^3
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethyl Acetate
• 外观: Off- white to beige solid
• 熔点: 119-122°C

详细说明

Toronto Research Chemicals - A862000

A trifunctional, photo and thiol reactive reagent.