2-(4-Pyridyl)ethanesulfonic Acid - ≥98%(T) , CAS No.53054-76-5

CAS: 53054-76-5 Cat. No.: P160784 Molecular Weight: 187.21 Beilstein Registry Number: 136690 EC Number: 258-331-3 PubChem CID: 96722

GRADE & PURITY ≥98%(T)

Synonyms

XN95730F0N | Methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate | RTI6WS7BYC | (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one | 2-(Pyridin-4-yl)e

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-(4-Pyridyl)ethanesulfonic acid is the sulfonated substrate for alkanesulfonate monooxygenase isolated from Escherichia coli.

Product Application

2-(4-Pyridyl)ethanesulfonic acid was used in the preparation of benzyldimethyltetradecyl ammoniumchloride dihydrate solution.

Specifications

Synonyms

XN95730F0N | Methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate | RTI6WS7BYC | (3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one | 2-(Pyridin-4-yl)e

Specifications & Purity

≥98%(T)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488187012
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187012
• Canonical Smiles: C1=CN=CC=C1CCS(=O)(=O)O
• IUPAC Name: 2-pyridin-4-ylethanesulfonic acid
• InChIKey: RGIIAYDCZSXHGL-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)
• Isomeric SMILES: C1=CN=CC=C1CCS(=O)(=O)O
• WGK Germany: 1
• PubChem CID: 96722
• Molecular Weight: 187.21
• Beilstein: 136690
• Reaxy-Rn: 136690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Melt Point(°C): 297-299 °C
• Molecular Weight: 187.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 187.03 Da
• Monoisotopic Mass: 187.03 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 213.000
• 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. Ruike Gao, Rong Wang, Yu Wang, Xinyu Liu, Xianning Zheng, Xiaoyu Liu, Jiyue Ding, Shuhan Song, Zequn Ma, Qian Zhang, Zilin Meng.  (2025)  NaCl-templated hierarchical porous carbons enhanced removal of tetracycline and ciprofloxacin: Mechanistic insights from site energy distribution and competitive adsorption.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2025.137758]