[({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid

• ChemBase编号: 4255
• 分子式: C10H20O6P2S
• 平均质量: 330.274722
• 单一同位素质量: 330.04558262
• SMILES: P(=O)(O)(O)O[P@@](=O)(O)SC/C=C(/C)\CCC=C(C)C
• Canonical SMILES: C/C(=C/CS[P@@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
• InChI: InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-
• InChIKey: AKIXWSDUEPPMKM-YFHOEESVSA-N

名称和登记号

名称

• IUPAC标准名: [({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid
• IUPAC传统名: {[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl(hydroxy)phosphoryl}oxyphosphonic acid
• 别名: S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

登记号

• PubChem SID: 46507778; 160967687
• PubChem CID: 46937016

理论计算性质

JChem

• Acid pKa: 2.013062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8317225
• LogD (pH = 7.4): -2.5357273
• Log P: 2.451963
• 摩尔折射率: 79.4268 cm^3
• 极化性: 30.571701 Å^3
• 极化表面积: 104.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.59
• LOG S: -2.37
• 溶解度: 1.40e+00 g/l

详细说明

DrugBank - DB04702

Drug information: experimental