4-Morpholinepropanesulfonic acid, sodium salt (1:1)

Name: 4-Morpholinepropanesulfonic acid, sodium salt (1:1) (CAS 71119-22-7) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 71119-22-7 · C₇H₁₄NNaO₄S · MW 231.25 g/mol

关于 4-Morpholinepropanesulfonic acid, sodium salt (1:1)

4-Morpholinepropanesulfonic acid, sodium salt (1:1) 是一种化学品，登记号为 CAS 71119-22-7，分子式为 C₇H₁₄NNaO₄S，摩尔质量为 231.25 g/mol。

该分子包含 28 个原子，通过 28 个化学键连接。该化合物的完整系统 IUPAC 名称为 sodium 3-morpholin-4-ylpropane-1-sulfonate。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 = 78.1 Å²，0 个氢键供体和 5 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 formula	C₇H₁₄NNaO₄S
Molar mass	231.25 g/mol
IUPAC	sodium 3-morpholin-4-ylpropane-1-sulfonate
SMILES	`C1COCCN1CCCS(=O)(=O)[O-].[Na+]`
InChIKey	`MWEMXEWFLIDTSJ-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	78.1 Å²
HBD / HBA	0 / 5
PubChem CID	CID 3859613 ↗

GHS 安全

信号词: 警告

GHS07

H315 — 造成皮肤刺激

H319 — 造成严重眼刺激

H335 — 可引起呼吸道刺激

科学文献

Brak articles naukowych dla CAS 71119-22-7 w PubMed / OpenAlex / Semantic Scholar.

同义词

71119-22-7 · 4-Morpholinepropanesulfonic acid, sodium salt · 4-Morpholinepropanesulfonic acid, sodium salt (1:1) · RefChem:99987 · DTXCID3046902 · 615-252-2 · MOPS sodium salt · Sodium 3-Morpholinopropanesulfonate · MOPS-Na · MFCD00064350 · MOPS (sodium salt) · sodium 3-morpholinopropane-1-sulfonate · 4-Morpholinepropanesulfonic acid sodium salt · sodium 3-(morpholin-4-yl)propane-1-sulfonate · 3-(4-Morpholino)propane sulfonic acid, Sodium Salt

数据来源

📊 PubChem CID 3859613 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

相关分子

Vanillin (CAS 121-33-5) CAS 121-33-5 · C8H8O3 Benomyl (CAS 17804-35-2) CAS 17804-35-2 · C14H18N4O3 Nickel carbonate (CAS 12607-70-4) CAS 12607-70-4 · CH₄Ni₃O₇ n-hexane (CAS 110-54-3) CAS 110-54-3 · C6H14 Warfarin (CAS 81-81-2) CAS 81-81-2 · C19H16O4 Dibutyltin dichloride (CAS 683-18-1) CAS 683-18-1 · C₈H₁₈Cl₂Sn

📜 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

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
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
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
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
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
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
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/3859613
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)

ENGRAVEDNORMAL

4-Morpholinepropanesulfonic acid, sodium salt (1:1) (CAS 71119-22-7), C₇H₁₄NNaO₄S - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O S), MolGod STL preview

MG-STL-71119-22-7-ENGRAVED · 350,860 △ · 17 MB · SHA-256 b39816576c1612a6

下载 3D 模型 · ENGRAVED · C H N Na O S

4-Morpholinepropanesulfonic acid, sodium salt (1:1) (CAS 71119-22-7), C₇H₁₄NNaO₄S - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-71119-22-7-NORMAL · 11,744 △ · 574 KB · SHA-256 68c74347ed21bea4

下载 3D 模型

模型: 4-Morpholinepropanesulfonic acid, sodium salt (1:1) · 71119-22-7
InChIKey: MWEMXEWFLIDTSJ-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 — 4-Morpholinepropanesulfonic acid, sodium salt (1:1) (CAS 71119-22-7)
许可与来源记录: 4-Morpholinepropanesulfonic acid, sodium salt (1:1) (CAS 71119-22-7) →
MolGod 分子记录: 4-Morpholinepropanesulfonic acid, sodium salt (1:1) →
源数据: PubChem CID 3859613 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 68c74347ed21bea43a80df19cba6e6e5294146ccc36db7cb94cf1f573cbe783f
MD5 (STL): d891212cf25e98aee95b77392dd6771d
模型标识符: MG-STL-71119-22-7
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

📄 下载 3D 模型 (574 KB)📄 下载 3D 模型 · ENGRAVED · C H N Na O S · (17 MB)

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。