BioReagent BioReagent for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+] |
|---|---|
| IUPAC Name | sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonate |
| InChIKey | ZGVNYCXXBQPDPQ-UHFFFAOYSA-M |
| INCHI | 1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H,25,26,27)(H,28,29,30);/q;+1/p-1 |
| Isomeric SMILES | C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+] |
| WGK Germany | 3 |
| Alternate CAS | 32796-55-7 |
| Molecular Weight | 492.46 |
| Reaxy-Rn | 14674092 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14674092&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Pyridines and derivatives 1,2,4-triazines Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Pyridine - Triazine - 1,2,4-triazine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Organoheterocyclic compound - Organic alkali metal salt - Azacycle - Organic salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic sodium salt - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
| External Descriptors | organic sodium salt |
| Melt Point(°C) | ≥300°C |
|---|---|
| Molecular Weight | 492.500 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 5 |
| Exact Mass | 492.017 Da |
| Monoisotopic Mass | 492.017 Da |
| Topological Polar Surface Area | 180.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 834.000 |
| 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 | 2 |
| 1. Yu Wang, Yanchun Deng, Lu Yao, Xin Yang. (2023) Colloid-bound radicals formed in NOM-enhanced Fe(III)/peroxymonosulfate process accelerate the degradation of trace organic contaminants in water. WATER RESEARCH, [PMID:38007886] [10.1016/j.watres.2023.120880] |
| 2. Zhigang Ke, Yiwen Bai, Hao Zhu, Xingwei Xiang, Shulai Liu, Xuxia Zhou, Yuting Ding. (2022) Characteristics of myoglobin degradation by cold plasma and its pro-oxidative activity on lipid in washed fish muscle. FOOD CHEMISTRY, [PMID:35500412] [10.1016/j.foodchem.2022.132972] |
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