2-(3-chloro-5-fluorophenyl)-2-(thiomorpholin-4-yl)acetic acid

• ChemBase编号: 729632
• 分子式: C12H13ClFNO2S
• 平均质量: 289.7535232
• 单一同位素质量: 289.03395556
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C12H13ClFNO2S/c13-9-5-8(6-10(14)7-9)11(12(16)17)15-1-3-18-4-2-15/h5-7,11H,1-4H2,(H,16,17)
• InChIKey: HCIJFGIUNKXFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-5-fluorophenyl)-2-(thiomorpholin-4-yl)acetic acid
• IUPAC传统名: (3-chloro-5-fluorophenyl)(thiomorpholin-4-yl)acetic acid
• 别名: (3-chloro-5-fluorophenyl)(thiomorpholin-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0296696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.036198933
• LogD (pH = 7.4): -0.28934652
• Log P: 0.04321507
• 摩尔折射率: 70.8119 cm^3
• 极化性: 27.369673 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.54
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3