[2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid

• ChemBase编号: 5368
• 分子式: C12H14NO6PS
• 平均质量: 331.281421
• 单一同位素质量: 331.0279448
• SMILES: c1cc(cc2c1cccc2)S(=O)(=O)NCCOP(=O)(O)O
• Canonical SMILES: OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)
• InChIKey: FCROUVVWZFPGFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid
• IUPAC传统名: 2-(naphthalene-2-sulfonamido)ethoxyphosphonic acid
• 别名: 2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE

登记号

• PubChem SID: 160968797; 99444203
• PubChem CID: 11473003

理论计算性质

JChem

• Acid pKa: 1.5009781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4264203
• LogD (pH = 7.4): -2.3137863
• Log P: 0.9787614
• 摩尔折射率: 76.728 cm^3
• 极化性: 31.736668 Å^3
• 极化表面积: 112.93 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: 0.46
• LOG S: -2.39
• 溶解度: 1.35e+00 g/l

详细说明

DrugBank - DB07732

Drug information: experimental