[(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

• ChemBase编号: 5526
• 分子式: C10H12FO4PS
• 平均质量: 278.2370442
• 单一同位素质量: 278.01779471
• SMILES: P(=O)(O)(O)/C=C/CCSc1cc(ccc1O)F
• Canonical SMILES: Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F
• InChI: InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+
• InChIKey: UXOYJQMPYTYCMG-ORCRQEGFSA-N

名称和登记号

名称

• IUPAC标准名: [(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid
• IUPAC传统名: (1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-ylphosphonic acid
• 别名: 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID

登记号

• PubChem SID: 99444365; 160968954
• PubChem CID: 5288544

理论计算性质

JChem

• Acid pKa: 3.6225464
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.11307589
• LogD (pH = 7.4): -0.6945907
• Log P: 1.6329086
• 摩尔折射率: 66.3403 cm^3
• 极化性: 25.104729 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: 1.32
• LOG S: -2.84
• 溶解度: 4.06e-01 g/l

详细说明

DrugBank - DB07894

Drug information: experimental