4-Toluenesulfonic acid - ≥98% , CAS No.104-15-4

CAS: 104-15-4 Cat. No.: T684184 Molecular Weight: 172.20 EC Number: 203-180-0 PubChem CID: 6101

GRADE & PURITY ≥98%

Synonyms

Toluenesulfonic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Toluenesulfonic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: 4-methylbenzenesulfonic acid
• InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O
• Alternate CAS: 6192-52-5
• PubChem CID: 6101
• UN Number: 2583
• Packing Group: II
• Molecular Weight: 172.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• External Descriptors: arenesulfonic acid - toluenes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 106°C
• Molecular Weight: 172.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 172.019 Da
• Monoisotopic Mass: 172.019 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Long Chen, Yixuan Liu, Heng Zhang, Yuncong Li, Songdang Zhang, Yulin Hu, Hu Li, Song Yang.  (2023)  “Domino” synthesis of bio-derived anethole over facile-prepared hafnium phosphonate frameworks with efficient bifunctional acid sites.  Reaction Chemistry & Engineering,  8  (6): (1464-1475).  [PMID:] [10.1039/D3RE00096F]

2. Wenwen Luan, Jumei Xu, Zuoxiang Zeng, Weilan Xue, Yu Bai.  (2023)  Kinetics of polyvinyl butyral (PVB) synthesis reaction catalyzed by deep eutectic solvent.  CANADIAN JOURNAL OF CHEMICAL ENGINEERING,  101  (10): (5903-5916).  [PMID:] [10.1002/cjce.24851]

3. Kegui Zhang, Feng Ge, Fukai Tang, Lichao Tan, Yue Qiu, Xinsheng Zhu.  (2022)  A structure-property study for konjac glucomannan and guar galactomannan: Selective carboxylation and scale inhibition.  CARBOHYDRATE POLYMERS,      [PMID:36876821] [10.1016/j.carbpol.2022.120220]

4. Gengzhe Song, Qi Wang, Liang Yang, Duohua Liao, Shuang Li.  (2022)  Oxidative Dehydrogenation of Ethane with CO2 over Mo/LDO Catalyst: The Active Species of Mo Controlled by LDO.  Catalysts,  12  (5): (493).  [PMID:] [10.3390/catal12050493]

5. Hao-Lin Wei, Jie Bu, Shi-Shui Zhou, Mao-Cheng Deng, Ming-Jun Zhu.  (2021)  A facile ionic liquid and p-toluenesulfonic acid pretreatment of herb residues: Enzymatic hydrolysis and lignin valorization.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.129616]

6. Xu Jie, Chen Mengqi, Wei Yan, Hao Shuanghong.  (2021)  Investigation on Recovery of p-MePhSO3K Based on Solid–Liquid Equilibrium of the p-MePhSO3K–K2CO3–H2O System.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.0c00837]

7. Hao Boran, Liu Yuqi, Yu Xinye, Zhang Kan.  (2021)  Synthesis, Polymerization Kinetics and Thermal Properties of Benzoxazine Resin Containing ortho-Maleimide Functionality.  MACROMOLECULAR RESEARCH,  29  (1): (24-32).  [PMID:] [10.1007/s13233-021-9006-7]

8. Dongmei He, Li Zeng, Guiqing Zhang, Wenjuan Guan, Zuoying Cao, Qinggang Li, Shengxi Wu.  (2019)  Extraction behavior and mechanism of nickel in chloride solution using a cleaner extractant.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2019.118517]

9. Ran Liu, Ke Zhang, Chen Liu, Yanhui Hu, Lilong Zhou, Juan Zhang.  (2019)  Catalytic synthesis of n-butyl carboxylate with immobilized ionic liquid based on response surface methodology optimization.  Royal Society Open Science,  6  (8):   [PMID:31598230] [10.1098/rsos.190166]

10. Nie Guangxia, Tong Xinli, Zhang Yangyang, Liang Mao, Zhuang Xuli, Xue Song.  (2016)  Selective transformation of carbohydrates to hydroxymethyl furfural with polyaniline-based catalysts.  RESEARCH ON CHEMICAL INTERMEDIATES,  42  (12): (8305-8319).  [PMID:] [10.1007/s11164-016-2597-5]

11. Guangfan Han, Jiawei Du, Lizhuang Chen, Lijun Zhao.  (2014)  Synthesis and Characterization of 11-Amino-3-methoxy-8-substituted-12-aryl-8,9-dihydro-7H-chromeno[2,3-b]quinolin-10(12H)-one Derivatives.  JOURNAL OF HETEROCYCLIC CHEMISTRY,  51  (4): (1094-1099).  [PMID:] [10.1002/jhet.2010]

12. Song Wu, Jiaye Li, Stephen Jerrams, Shipeng Wen.  (2025)  Constructing a flexible elastic interface in liquid rubber modified graphene oxide/natural rubber composites possessing high abrasion resistance and low heat generation.  POLYMER,      [PMID:] [10.1016/j.polymer.2025.128320]

13. Xingwei Zhang, Zhaokun Ma, Ruiyang Li, Yan He, Zihan Chen, Zhenning Liu, Jiangnan Gao, Huaihe Song.  (2024)  Mechanism of coal pitch pre-hydrogenation catalyzed by metal-free catalytic system and preparation of mesophase pitch.  FUEL,      [PMID:] [10.1016/j.fuel.2024.133142]

14. Xiaobo Wang, Zhengqiu He, Kaixuan Huo, Jialiang Liu, Qingshan Zhao, Mingbo Wu.  (2024)  Molecular structure regulation of FCCs enabling N/S co-doped hollow amorphous carbon with enlarged interlayer spacing and rich defects for superior potassium storage.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:38364476] [10.1016/j.jcis.2024.02.091]

15. Jia Song, Wenting Li, Kun Song, Chuanli Qin, Xiaoshuang Chen.  (2021)  The interwoven porous CoCHH@PEDOT nanowire network structure improves electrochemical performance of carbon cloth for flexible supercapacitors.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2021.150198]

16. Fanda Feng, Lingqian Kong, Hongmei Du, Jinsheng Zhao, Junhong Zhang.  (2018)  Donor-Acceptor-Type Copolymers Based on 3,4-Propylenedioxy-thiophene and 5,6-Difluorobenzotriazole: Synthesis and Electrochromic Properties.  Polymers,  10  (4): (427).  [PMID:30966462] [10.3390/polym10040427]

17. Yang Ruilin, Wang Ping, Guan Xinhui, Gu Xiaofei, Qiao Xiaoqiang.  (2025)  Exploiting metal-free atom transfer radical polymerization for fabrication of styrene-maleic acid polymer-brush grafting chromatographic stationary phase and its separation performances for phospholipids.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,      [PMID:40781368] [10.1007/s00216-025-06053-1]

18. Gao Yuxuan, Kong Qiyu, Wang Jun, Sun Fengwei, Liu Xinyu, Wang Deliang, Li Jiangao, Yang Zhen.  (2026)  Well-tailored Photosensitizers with Boosted Type-I ROS Generation by Fluorination Strategy for Precise Near-infrared Fluorescence-guided Photodynamic Therapy.  CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,      [PMID:] [10.1007/s40242-026-5314-y]