Espas

CAS 82611-88-9  ·  C₁₂H₁₈NO₄SNa  ·  MW 295.33 g/mol

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3D model Espas, CAS 82611-88-9, molecular formula C₁₂H₁₈NO₄SNa, molar mass 295.33 g/mol
About Espas

Espas is a chemical compound registered under number CAS 82611-88-9, with the molecular formula C₁₂H₁₈NO₄SNa, and a molar mass of 295.33 g/mol.

The molecule contains 37 atoms connected by 37 chemical bonds. The full systematic IUPAC name of this compound is sodium 3-(N-ethyl-3-methoxyanilino)propane-1-sulfonate. 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 = 78.1 Ų, 0 donors and 5 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 formulaC₁₂H₁₈NO₄SNa
Molar mass295.33 g/mol
IUPACsodium 3-(N-ethyl-3-methoxyanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])C1=CC(=CC=C1)OC.[Na+]
InChIKeyMWFOPMKUGZLPQA-UHFFFAOYSA-M
logP (XLogP3)—
PSA78.1 Ų
HBD / HBA0 / 5
PubChem CIDCID 23709986 ↗
Scientific literature

Related literature

20 articles · 12 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 20)

1994: number of articles 119941996: number of articles 22013: number of articles 12016: number of articles 120162017: number of articles 122019: number of articles 22024: number of articles 12024

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Kavukçu, Mehmet (1994) · Mimar Sinan Üniversitesi, Sosyal Bilimler Enstitüsü
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Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
82611-88-9 · ADPS · ESPAS · N-Ethyl-N-(3-sulfopropyl)-3-methoxyaniline sodium salt · N-Ethyl-N-(3-sulfopropyl)-m-anisidine sodium salt · Sodium 3-(ethyl(3-methoxyphenyl)amino)propane-1-sulfonate · MFCD00083320 · sodium;3-(N-ethyl-3-methoxyanilino)propane-1-sulfonate · N-Ethyl-N-(3-sulfopropyl)-3-methoxyaniline sodium salt monohydrate · ADPS, sodium salt · 1-Propanesulfonic acid, 3-[ethyl(3-methoxyphenyl)amino]-, sodium salt · SCHEMBL309046 · orb1308687 · SCHEMBL29401625 · MWFOPMKUGZLPQA-UHFFFAOYSA-M
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 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/23709986
  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)
Espas (CAS 82611-88-9), C₁₂H₁₈NO₄SNa - 3D ball-and-stick molecular model, engraved element symbols (C H N O S Na), MolGod STL previewDownload image

MG-STL-82611-88-9-ENGRAVED · 477,238 △ · 23 MB · SHA-256 c75a8c05fe980b1f

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Espas (CAS 82611-88-9), C₁₂H₁₈NO₄SNa - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-82611-88-9-NORMAL · 15,776 △ · 770 KB · SHA-256 514885084aab39d7

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Model
Espas · 82611-88-9
InChIKey
MWFOPMKUGZLPQA-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Espas (CAS 82611-88-9)
License & provenance record
Espas (CAS 82611-88-9) →
MolGod molecule record
Espas →
Source data
PubChem CID 23709986 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
514885084aab39d7aac4636c34f73223b647c59025a81e2afe4bd1ef114eedef
MD5 (STL)
486a5f81b6df57483fcbc38c6dba440c
Model identifier
MG-STL-82611-88-9
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.

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