2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 767132
• 分子式: C13H16FNO4S
• 平均质量: 301.3338432
• 单一同位素质量: 301.07840722
• SMILES: S1(=O)(=O)CCN(C(c2cc(c(cc2)F)C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)C)F)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H16FNO4S/c1-9-8-10(2-3-11(9)14)12(13(16)17)15-4-6-20(18,19)7-5-15/h2-3,8,12H,4-7H2,1H3,(H,16,17)
• InChIKey: DYGLDBHKKNFCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: (1,1-dioxo-1λ^6-thiomorpholin-4-yl)(4-fluoro-3-methylphenyl)acetic acid
• 别名: (1,1-dioxidothiomorpholin-4-yl)(4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6222503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9587204
• LogD (pH = 7.4): -2.4162476
• Log P: 0.9210623
• 摩尔折射率: 71.29 cm^3
• 极化性: 28.414467 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.15
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3