Tropaeolin OO

CAS 554-73-4  ·  C₁₈H₁₄N₃NaO₃S  ·  MW 375.4 g/mol

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3D model Tropaeolin OO, CAS 554-73-4, molecular formula C₁₈H₁₄N₃NaO₃S, molar mass 375.4 g/mol
About Tropaeolin OO

Tropaeolin OO is a chemical compound registered under number CAS 554-73-4, with the molecular formula C₁₈H₁₄N₃NaO₃S, and a molar mass of 375.4 g/mol.

The molecule contains 40 atoms connected by 42 chemical bonds. The full systematic IUPAC name of this compound is sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate. 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 = 102 Ų, 1 donors and 6 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 formulaC₁₈H₁₄N₃NaO₃S
Molar mass375.4 g/mol
IUPACsodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILESC1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+]
InChIKeyMLVYOYVMOZFHIU-UHFFFAOYSA-M
logP (XLogP3)—
PSA102 Ų
HBD / HBA1 / 6
PubChem CIDCID 23668839 ↗
GHS safety

Signal word: Warning

GHS07
GHS07

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H335 — May cause respiratory irritation

Scientific literature

Related literature

3 articles · 1 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 3)

2006: number of articles 120062022: number of articles 22022

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
554-73-4 · Tropaeolin OO · Orange IV · OrangeIV · Acid Orange 5 · Diphenylamine Orange · C.I. Acid Orange 5 · Orange GS · Tropaeolin · C.I. 13080 · Tropeolin OO · Orange N · Solar Orange IV · Acid Yellow D · Orange 4 Lake
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.

1 stereo element(s) undefined in the source record (0 stereocentre(s), 1 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/23668839
  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)
Tropaeolin OO (CAS 554-73-4), C₁₈H₁₄N₃NaO₃S - 3D ball-and-stick molecular model, engraved element symbols (C H N Na O S), MolGod STL previewDownload image

MG-STL-554-73-4-ENGRAVED · 569,536 △ · 27 MB · SHA-256 ec83620ae7e2bb94

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Tropaeolin OO (CAS 554-73-4), C₁₈H₁₄N₃NaO₃S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Tropaeolin OO · 554-73-4
InChIKey
MLVYOYVMOZFHIU-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Tropaeolin OO (CAS 554-73-4)
License & provenance record
Tropaeolin OO (CAS 554-73-4) →
MolGod molecule record
Tropaeolin OO →
Source data
PubChem CID 23668839 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
0b661544fab8a4a193631b012b0e85147b6aebc4399199a12a295773d1c3462b
MD5 (STL)
d7e2aed5b346a4ec6d90fcf26eb402ca
Model identifier
MG-STL-554-73-4
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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