Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1)

CAS 117961-20-3  ·  C₇H₁₄NNaO₄S·C₇H₁₅NO₄S  ·  MW 440.5 g/mol

Loading molecule...
3D model Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1), CAS 117961-20-3, molecular formula C₇H₁₄NNaO₄S·C₇H₁₅NO₄S, molar mass 440.5 g/mol

Model views

  • Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) – 2D structure, MolGod Viewer
    2D structure

© 2026 MolGod.org. All rights reserved. · Image rights

About Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1)

Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) is a chemical compound registered under number CAS 117961-20-3, with the molecular formula C₇H₁₄NNaO₄S·C₇H₁₅NO₄S, and a molar mass of 440.5 g/mol.

The molecule contains 56 atoms connected by 56 chemical bonds. The full systematic IUPAC name of this compound is sodium;3-morpholin-4-ylpropane-1-sulfonate;3-morpholin-4-ylpropane-1-sulfonic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 153 Ų, 1 donors and 10 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₇H₁₄NNaO₄S·C₇H₁₅NO₄S
Molar mass440.5 g/mol
IUPACsodium;3-morpholin-4-ylpropane-1-sulfonate;3-morpholin-4-ylpropane-1-sulfonic acid
SMILESC1COCCN1CCCS(=O)(=O)O.C1COCCN1CCCS(=O)(=O)[O-].[Na+]
InChIKeyOVCWZKQPQOVIDT-UHFFFAOYSA-M
logP (XLogP3)—
PSA153 Ų
HBD / HBA1 / 10
PubChem CIDCID 23702141 ↗
Scientific literature

Brak articles naukowych dla CAS 117961-20-3 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) · RefChem:1098678 · DTXCID90586484 · MOPS hemisodium salt · 117961-20-3 · MFCD00079461 · 3-(N-Morpholino)propanesulfonic acid hemisodium salt · sodium;3-morpholin-4-ylpropane-1-sulfonate;3-morpholin-4-ylpropane-1-sulfonic acid · 4-Morpholinepropanesulfonicacid, sodium salt (2:1) · sodium; 3-morpholinopropane-1-sulfonate; 3-morpholinopropane-1-sulfonic acid · sodium 3-(morpholin-4-yl)propane-1-sulfonic acid 3-(morpholin-4-yl)propane-1-sulfonate · MOPS half sodium salt · C14H29N2NaO8S2 · OVCWZKQPQOVIDT-UHFFFAOYSA-M · AKOS015904047
Data sources
Related molecules
📜 License & provenancePREDICTED 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.

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/23702141
  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)
Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3), C₇H₁₄NNaO₄S·C₇H₁₅NO₄S - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O S), MolGod STL previewDownload image

MG-STL-117961-20-3-ENGRAVED · 679,280 △ · 32 MB · SHA-256 465f44aac7c8183d

Download 3D model · ENGRAVED · C H N Na O S

Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3), C₇H₁₄NNaO₄S·C₇H₁₅NO₄S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-117961-20-3-NORMAL · 23,584 △ · 1 MB · SHA-256 b08f0c23cc06c5fa

Download 3D model

Model
Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) · 117961-20-3
InChIKey
OVCWZKQPQOVIDT-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3)
License & provenance record
Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) →
MolGod molecule record
Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) →
Source data
PubChem CID 23702141 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
b08f0c23cc06c5faedd78cb15c65cb660337e902125710b34fd99e723023cf2a
MD5 (STL)
66a0edf21cecd94fff2295f57642967b
Model identifier
MG-STL-117961-20-3
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—