2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)(2,3,3-2H3)propan-2-yl]acetamide

• ChemBase编号: 169003
• 分子式: C12H14Cl2FNO4S
• 平均质量: 358.2132632
• 单一同位素质量: 357.00046251
• SMILES: c1cc(ccc1[C@@H]([C@@H](NC(=O)C(Cl)Cl)CF)O)S(=O)(=O)C
• Canonical SMILES: FC[C@@H]([C@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m0/s1
• InChIKey: AYIRNRDRBQJXIF-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-2-yl]acetamide
• IUPAC传统名: 2,2-dichloro-N-[(1S,2R)-3-fluoro-1-hydroxy-1-(4-methanesulfonylphenyl)(2,3,3-^2H₃)propan-2-yl]acetamide
• 别名: 2,2-Dichloro-N-[(1R,2S)-1-(fluoromethyl)-2-hydroxy-2-[4-(methylsulfonyl)phenyl]ethyl]acetamide-d3; ent-Florfenicol-d3

登记号

• PubChem SID: 162263135
• PubChem CID: 71316768

理论计算性质

• 摩尔折射率: 78.1875 cm^3
• 极化性: 31.013456 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.8353424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65278643
• LogD (pH = 7.4): 0.15264378
• Log P: 0.67011964

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 153-155°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F405753

Labelled fluorinated derivative of thiamphenicol and enatiomer of Florfenicol (F405750).