Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2)

CAS 39354-45-5  ·  C18H32Na2O8S  ·  MW 454.5 g/mol

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3D模型Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2)，CAS 39354-45-5，分子式C18H32Na2O8S, 摩尔质量 454.5 g/mol
关于 Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2)

Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) 是一种化学品，登记号为 CAS 39354-45-5，分子式为 C18H32Na2O8S，摩尔质量为 454.5 g/mol。

该分子包含 61 个原子，通过 58 个化学键连接。 该化合物的完整系统 IUPAC 名称为 disodium;4-(2-dodecoxyethoxy)-4-oxo-2-sulfonatobutanoate。 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 = 141 Ų，0 个氢键供体和 8 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 formulaC18H32Na2O8S
Molar mass454.5 g/mol
IUPACdisodium;4-(2-dodecoxyethoxy)-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCCCCCCOCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIKeyZZTKVOKJMCZYBC-UHFFFAOYSA-L
logP (XLogP3)—
PSA141 Ų
HBD / HBA0 / 8
PubChem CIDCID 62904 ↗
科学文献

Brak articles naukowych dla CAS 39354-45-5 w PubMed / OpenAlex / Semantic Scholar.

同义词
Disodium 4-(2-(dodecyloxy)ethyl) 2-sulphonatosuccinate · 94108-10-8 · RefChem:1080278 · Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) · 302-348-1 · 39354-45-5 · EINECS 302-348-1 · SCHEMBL674038 · 4-(2-dodecoxyethoxy)-4-oxo-2-sulfonatobutanoate Disodium · ZZTKVOKJMCZYBC-UHFFFAOYSA-L · NS00091973 · DISODIUM 4-[2-(DODECYLOXY)ETHOXY]-4-OXO-2-SULFONATOBUTANOATE · |A-(3-Carboxy-1-oxo-3-sulfopropyl)-|O-(dodecyloxy)poly(oxy-1,2-ethanediyl) disodium salt
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 3 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.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/62904
  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)
Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) (CAS 39354-45-5), C18H32Na2O8S - 3D ball-and-stick molecular model, engraved element symbols (C H Na O S), MolGod STL preview下载图片

MG-STL-39354-45-5-ENGRAVED · 760,500 △ · 36 MB · SHA-256 eb87390171c8e2a4

下载 3D 模型 · ENGRAVED · C H Na O S

Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) (CAS 39354-45-5), C18H32Na2O8S - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-39354-45-5-NORMAL · 25,472 △ · 1 MB · SHA-256 d55502e48850c619

下载 3D 模型

模型
Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) · 39354-45-5
InChIKey
ZZTKVOKJMCZYBC-UHFFFAOYSA-L
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 — Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) (CAS 39354-45-5)
许可与来源记录
Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) (CAS 39354-45-5) →
MolGod 分子记录
Butanedioic acid, 2-sulfo-, 4-(2-(dodecyloxy)ethyl) ester, sodium salt (1:2) →
源数据
PubChem CID 62904 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL)
d55502e48850c6198b84433e3293e1a5656e1bf8b5d360c2b2d5ea499bcacd08
MD5 (STL)
83fdd0969a310108805931b2e4383285
模型标识符
MG-STL-39354-45-5
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
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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。

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