disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate

• ChemBase编号: 136096
• 分子式: C22H30Na2O6P2S2
• 平均质量: 562.527062
• 单一同位素质量: 562.0754425
• SMILES: c1ccc(cc1)P(CCCCP(CCCS(=O)(=O)[O-])c1ccccc1)CCCS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCP(c1ccccc1)CCCCP(c1ccccc1)CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H32O6P2S2.2Na/c23-31(24,25)19-9-17-29(21-11-3-1-4-12-21)15-7-8-16-30(18-10-20-32(26,27)28)22-13-5-2-6-14-22;;/h1-6,11-14H,7-10,15-20H2,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: VCUCCQWAQVBMEN-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate
• IUPAC传统名: disodium 3-[phenyl({4-[phenyl(3-sulfonatopropyl)phosphanyl]butyl})phosphanyl]propane-1-sulfonate
• 别名: 1,4-双[(苯基-3-丙磺酸)膦]丁烷 二钠盐; 1,4-Bis[(phenyl-3-propanesulfonate) phosphine] butane disodium salt

登记号

• MDL号: MFCD15144866
• PubChem SID: 162230367
• PubChem CID: 71309589

理论计算性质

• Acid pKa: -0.47519764
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6606066
• LogD (pH = 7.4): -2.2796712
• Log P: -3.4517214
• 摩尔折射率: 128.1428 cm^3
• 极化性: 52.8361 Å^3
• 极化表面积: 114.4 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: nwg

产品相关信息

• Empirical Formula (Hill Notation): C22H30P2Na2S2O6

详细说明

Sigma Aldrich - 717347

包装
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