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

Name: Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) — volledige chemische dataset
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

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3D-bal-en-stokmodel
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Over 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 een chemische verbinding, geregistreerd onder nummer CAS 117961-20-3, met de brutoformule C₇H₁₄NNaO₄S·C₇H₁₅NO₄S, en een molaire massa van 440.5 g/mol.

Het molecuul bevat 56 atomen verbonden door 56 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is sodium;3-morpholin-4-ylpropane-1-sulfonate;3-morpholin-4-ylpropane-1-sulfonic acid. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, polair oppervlak PSA = 153 Å², 1 donoren en 10 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen

Molecular formula	C₇H₁₄NNaO₄S·C₇H₁₅NO₄S
Molar mass	440.5 g/mol
IUPAC	sodium;3-morpholin-4-ylpropane-1-sulfonate;3-morpholin-4-ylpropane-1-sulfonic acid
SMILES	`C1COCCN1CCCS(=O)(=O)O.C1COCCN1CCCS(=O)(=O)[O-].[Na+]`
InChIKey	`OVCWZKQPQOVIDT-UHFFFAOYSA-M`
logP (XLogP3)	—
PSA	153 Å²
HBD / HBA	1 / 10
PubChem CID	CID 23702141 ↗

Wetenschappelijke literatuur

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

Synoniemen

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

Gegevensbronnen

📊 PubChem CID 23702141 — NIH
🔬 NIST WebBook — spectroscopie
🌐 Wikidata
💊 ChEMBL — bioactiviteit

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📜 Licentie en herkomstPREDICTED 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

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/23702141
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

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 preview

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

3D-model downloaden · ENGRAVED · C H N Na O S

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

3D-model downloaden

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
Licentie: CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding: 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)
Licentie- en herkomstrecord: Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) (CAS 117961-20-3) →
MolGod-molecuulrecord: Sodium 3-(morpholin-4-yl)propane-1-sulfonate--3-(morpholin-4-yl)propane-1-sulfonic acid (1/1/1) →
Brongegevens: PubChem CID 23702141 ↗
Modelinformatie: STL gegenereerd door MolGod · MolGod STL Exporter build 48804cd20b0d · gegenereerd op 2026-10-14
SHA-256 (STL): b08f0c23cc06c5faedd78cb15c65cb660337e902125710b34fd99e723023cf2a
MD5 (STL): 66a0edf21cecd94fff2295f57642967b
Model-identificatie: MG-STL-117961-20-3
Transformatie: MolGod Scientific bal-en-staafmodel
Wijzigingen: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: nog niet gepubliceerd

📄 3D-model downloaden (1 MB)📄 3D-model downloaden · ENGRAVED · C H N Na O S · (32 MB)

Deze licentie geldt voor de door MolGod gemaakte STL-mesh, niet automatisch voor bronmateriaal van derden.