[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

• ChemBase编号: 5522
• 分子式: C10H13O4PS
• 平均质量: 260.246581
• 单一同位素质量: 260.02721653
• SMILES: P(=O)(O)(O)/C=C/CCSc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1SCC/C=C/P(=O)(O)O
• InChI: InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
• InChIKey: GHNIEXOPSISMGX-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
• IUPAC传统名: (1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid
• 别名: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

登记号

• PubChem SID: 160968950; 99444361
• PubChem CID: 444721

理论计算性质

JChem

• Acid pKa: 3.6225474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2599762
• LogD (pH = 7.4): -0.8360913
• Log P: 1.485938
• 摩尔折射率: 66.1239 cm^3
• 极化性: 25.328669 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -2.26
• 溶解度: 1.44e+00 g/l

详细说明

DrugBank - DB07890

Drug information: experimental