Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate

CAS 83329-89-9  ·  C₁₀ClF₂₀KO₄S  ·  MW 670.69 g/mol

正在加载分子...
3D模型Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate，CAS 83329-89-9，分子式C₁₀ClF₂₀KO₄S, 摩尔质量 670.69 g/mol
关于 Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate

Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate 是一种化学品，登记号为 CAS 83329-89-9，分子式为 C₁₀ClF₂₀KO₄S，摩尔质量为 670.69 g/mol。

该分子包含 37 个原子，通过 36 个化学键连接。 该化合物的完整系统 IUPAC 名称为 potassium 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)-1,1,2,2-tetrafluoroethanesulfonate。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 极性表面积 PSA = 74.8 Ų，0 个氢键供体和 24 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
Molecular formulaC₁₀ClF₂₀KO₄S
Molar mass670.69 g/mol
IUPACpotassium 2-(8-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctoxy)-1,1,2,2-tetrafluoroethanesulfonate
SMILESC(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(OC(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F.[K+]
InChIKeyBDKYEEMJFNONPU-UHFFFAOYSA-M
logP (XLogP3)—
PSA74.8 Ų
HBD / HBA0 / 24
PubChem CIDCID 50851128 ↗
科学文献

Brak articles naukowych dla CAS 83329-89-9 w PubMed / OpenAlex / Semantic Scholar.

同义词
83329-89-9 · Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate · RefChem:373684 · DTXCID701079633 · SCHEMBL25287986 · MSK157675K · PD192653 · NS00117956 · 8:2 CHLORINATED POLYFLUORINATED ETHER SULFONATE · 11-Chloro-3-oxa-perfluoroundecanesulfonic acid potassium salt · 11-Chloroeicosafluoro-3-oxaundecane-1-sulfonic acid potassium · 11-Chloroeicosafluoro-3-oxaundecane-1-sulfonic acid potassium 50 microg/mL in Methanol:Water
数据来源
相关分子
📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/50851128
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate (CAS 83329-89-9), C₁₀ClF₂₀KO₄S - 3D ball-and-stick molecular model, engraved element symbols (C Cl F K O S), MolGod STL preview下载图片

MG-STL-83329-89-9-ENGRAVED · 511,542 △ · 24 MB · SHA-256 e73cde5a6bde4c42

下载 3D 模型 · ENGRAVED · C Cl F K O S

Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate (CAS 83329-89-9), C₁₀ClF₂₀KO₄S - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-83329-89-9-NORMAL · 15,392 △ · 752 KB · SHA-256 9ca81cb816c66506

下载 3D 模型

模型
Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate · 83329-89-9
InChIKey
BDKYEEMJFNONPU-UHFFFAOYSA-M
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate (CAS 83329-89-9)
许可与来源记录
Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate (CAS 83329-89-9) →
MolGod 分子记录
Potassium 11-chloroeicosafluoro-3-oxaundecane-1-sulfonate →
源数据
PubChem CID 50851128 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
9ca81cb816c66506eb78ff561cb61cf315baef560e13aabce84cdac553b4b51b
MD5 (STL)
1e5c0c482e9ddcac96eb68aba1c875cd
模型标识符
MG-STL-83329-89-9
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
尚未发布

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

—