(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzene-1-sulfonate

• ChemBase编号: 179118
• 分子式: C15H12F3NO3S
• 平均质量: 343.3208896
• 单一同位素质量: 343.04899891
• SMILES: c1cccc(c1)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O/N=C(\C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C15H12F3NO3S/c1-11-7-9-13(10-8-11)23(20,21)22-19-14(15(16,17)18)12-5-3-2-4-6-12/h2-10H,1H3/b19-14-
• InChIKey: GRMIFAAVNPCQDY-RGEXLXHISA-N

名称和登记号

名称

• IUPAC标准名: (Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzene-1-sulfonate
• IUPAC传统名: (Z)-(2,2,2-trifluoro-1-phenylethylidene)amino 4-methylbenzenesulfonate
• 别名: 2,2,2-Trifluoro-1-phenyl-ethanone O-[(4-Methylphenyl)sulfonyl]oxime

登记号

• CAS号: 40618-87-9
• PubChem SID: 164235028
• PubChem CID: 71752774

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.938581
• LogD (pH = 7.4): 4.938581
• Log P: 4.938581
• 摩尔折射率: 79.2354 cm^3
• 极化性: 30.237041 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Diethy Ether; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - T792630

Intermediate in the synthesis of a diazirine photophore useful in photoaffinity labelling.