p-Toluenesulfonic acid monohydrate

CAS 6192-52-5  ·  C₇H₁₀O₄S  ·  MW 190.22 g/mol

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3D model p-Toluenesulfonic acid monohydrate, CAS 6192-52-5, molecular formula C₇H₁₀O₄S, molar mass 190.22 g/mol
About p-Toluenesulfonic acid monohydrate

p-Toluenesulfonic acid monohydrate is a chemical compound registered under number CAS 6192-52-5, with the molecular formula C₇H₁₀O₄S, and a molar mass of 190.22 g/mol.

The molecule contains 22 atoms connected by 21 chemical bonds. The full systematic IUPAC name of this compound is 4-methylbenzenesulfonic acid;hydrate. 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 = 63.8 Ų, 2 donors and 4 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 formulaC₇H₁₀O₄S
Molar mass190.22 g/mol
IUPAC4-methylbenzenesulfonic acid;hydrate
SMILESCC1=CC=C(C=C1)S(=O)(=O)O.O
InChIKeyKJIFKLIQANRMOU-UHFFFAOYSA-N
logP (XLogP3)—
PSA63.8 Ų
HBD / HBA2 / 4
PubChem CIDCID 521998 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS07
GHS07

H315 — Causes skin irritation

H335 — May cause respiratory irritation

H319 — Causes serious eye irritation

H302 — Harmful if swallowed

H314 — Causes severe skin burns and eye damage

Scientific literature

Related literature

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

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

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

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/521998
  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)
p-Toluenesulfonic acid monohydrate (CAS 6192-52-5), C₇H₁₀O₄S - 3D ball-and-stick molecular model, engraved element symbols (C H O S), MolGod STL previewDownload image

MG-STL-6192-52-5-ENGRAVED · 294,024 △ · 14 MB · SHA-256 8dd4d0871a6aee53

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p-Toluenesulfonic acid monohydrate (CAS 6192-52-5), C₇H₁₀O₄S - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
p-Toluenesulfonic acid monohydrate · 6192-52-5
InChIKey
KJIFKLIQANRMOU-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — p-Toluenesulfonic acid monohydrate (CAS 6192-52-5)
License & provenance record
p-Toluenesulfonic acid monohydrate (CAS 6192-52-5) →
MolGod molecule record
p-Toluenesulfonic acid monohydrate →
Source data
PubChem CID 521998 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
34edc7b252d48790f988a64c3b1f3da9cad6e02d3badc0b3282cb70af823d2c3
MD5 (STL)
ef3e57a85e89daae74a6590e9b681b4b
Model identifier
MG-STL-6192-52-5
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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