(1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethyl)phosphonic acid

• ChemBase编号: 84150
• 分子式: C9H11Cl2N2O3PS
• 平均质量: 329.140001
• 单一同位素质量: 327.96050521
• SMILES: P(=O)(C(NC(=S)Nc1c(c(ccc1)Cl)Cl)C)(O)O
• Canonical SMILES: CC(P(=O)(O)O)NC(=S)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C9H11Cl2N2O3PS/c1-5(17(14,15)16)12-9(18)13-7-4-2-3-6(10)8(7)11/h2-5H,1H3,(H2,12,13,18)(H2,14,15,16)
• InChIKey: NKGKGJOEOXHLIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethyl)phosphonic acid
• IUPAC传统名: 1-{[(2,3-dichlorophenyl)carbamothioyl]amino}ethylphosphonic acid
• 别名: 1-{[(2,3-dichloroanilino)carbothioyl]amino}ethylphosphonic acid

登记号

• MDL号: MFCD00662302
• PubChem SID: 162071266
• PubChem CID: 2781535

理论计算性质

• Acid pKa: 1.5038892
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.072378635
• LogD (pH = 7.4): -0.17791516
• Log P: 2.2260816
• 摩尔折射率: 77.4205 cm^3
• 极化性: 29.676905 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true