1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 683516
• 分子式: C12H15F3N2O3S2
• 平均质量: 356.3843096
• 单一同位素质量: 356.04761901
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCSC(F)(F)F)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O3S2/c1-8-3-4-9(22(2,19)20)7-10(8)17-11(18)16-5-6-21-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H2,16,17,18)
• InChIKey: SSOPWKGPZYRLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.177326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.587695
• LogD (pH = 7.4): 2.5876942
• Log P: 2.587695
• 摩尔折射率: 80.8917 cm^3
• 极化性: 30.354095 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.75
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6