(4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid

• ChemBase编号: 5124
• 分子式: C13H14O8P2
• 平均质量: 360.192982
• 单一同位素质量: 360.01639067
• SMILES: C(c1ccc(cc1)OP(=O)(O)O)c1ccc(cc1)OP(=O)(O)O
• Canonical SMILES: OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O
• InChI: InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
• InChIKey: LGSCVLKUKMBYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid
• IUPAC传统名: 4-{[4-(phosphonooxy)phenyl]methyl}phenoxyphosphonic acid
• 别名: 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN

登记号

• PubChem SID: 99443951; 160968554
• PubChem CID: 1757

理论计算性质

JChem

• Acid pKa: 1.4910427
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.610839
• LogD (pH = 7.4): -4.066004
• Log P: 2.150179
• 摩尔折射率: 81.5028 cm^3
• 极化性: 31.650227 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -3.24
• 溶解度: 2.07e-01 g/l

详细说明

DrugBank - DB07480

Drug information: experimental