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5-Sulfosalicylic acid hydrate - 95%, high purity , CAS No.304851-84-1
Basic Description
Synonyms
J-017979 | 5-Sulfosalicylic acid hydrate | AS-67604 | SMR000046135 | 5-SULFOSALICYLIC ACID HYDRATE 95 | MLS000084589 | 2-hydroxy-5-sulfobenzoic acid;hydrate | D95905 | HMS2289M10 | DTXSID80349828 | 5-Sulfosalicylic acid hydrate, 95% | Benzoic acid, 2-hyd
Specifications & Purity
≥95%
Storage Temp
Protected from light
Shipped In
Normal
Product Description
Description
5-Sulfosalicylic acid hydrate can be used in the synthesis of hydrated complexes with benzotriazole,N, N′-dimethylpiperazine andN-methylpiperazine for the study of hydrogen bonding in supramolecular crystal structure.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Sulfobenzoic acids
Direct Parent
3-sulfobenzoic acids
Alternative Parents
Sulfosalicylic acids and derivatives Salicylic acids Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-sulfobenzoic acid - Sulfosalicylic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Benzoic acid - Arylsulfonic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504759800
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759800
IUPAC Name
2-hydroxy-5-sulfobenzoic acid;hydrate
INCHI
InChI=1S/C7H6O6S.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1H2
InChIKey
PAUDQWJTTVPGHZ-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O
Isomeric SMILES
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O
WGK Germany
3
PubChem CID
665025
Molecular Weight
218.18 (anhydrous basis)
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light sensitive
Molecular Weight
236.200 g/mol
XLogP3
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
235.999 Da
Monoisotopic Mass
235.999 Da
Topological Polar Surface Area
121.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
316.000
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
Citations of This Product
1.
Boyu Du, Yumeng Wang, Qian Zheng, Xing Wang, Xiaohong Chen, Jinghui Zhou, Guihua Yang, Run-Cang Sun.
(2024)
A novel modified lignin-based adsorbent for removal of malachite green and Pb2+ ions from wastewater. SEPARATION AND PURIFICATION TECHNOLOGY,
330
(125495).
2.
Dingqiang Liang, Ziyang Chang, Yanguang Chen, Jianbin Chen, Huifang Zhao, Lizheng Sha, Daliang Guo.
(2023)
High mass loading paper-based electrode material with cellulose fibers under coordination of zirconium oxyhydroxide nanoparticles and sulfosalicylic acid. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,
244
(125414).
3.
Longjun Guo, Wei Liu, Chunqing Wang.
(2023)
Twistable and tailorable Cu-doped SnO2@PANI textile for wearable ammonia sensing. APPLIED SURFACE SCIENCE,
630
(157529).
4.
Xingyu Chen, Yifu Zhang, Chen Wang, Xueying Dong, Changgong Meng.
(2021)
The synthesis and electrochemical properties of low-crystallinity iron silicate derived from reed leaves as a supercapacitor electrode material. DALTON TRANSACTIONS,
50
(25):
(8917-8926).
5.
Luyu Yang, Xuran Xu, Mengdi Liu, Chen Chen, Jian Cui, Xiao Chen, Kai Wu, Dongping Sun.
(2021)
Wearable and flexible bacterial cellulose/polyaniline ammonia sensor based on a synergistic doping strategy. SENSORS AND ACTUATORS B-CHEMICAL,
334
(129647).
6.
Youchao Teng, Jing Wei, Hongbiao Du, Mansoorianfar Mojtaba, Dagang Li.
(2020)
A solar and thermal multi-sensing microfiber supercapacitor with intelligent self-conditioned capacitance and body temperature monitoring. Journal of Materials Chemistry A,
8
(23):
(11695-11711).
7.
Qi Shen, Minjuan Zuo, Li Ma, Ye Tian, Lu Wang, Huidi Jiang, Quan Zhou, Hui Zhou, Lushan Yu, Su Zeng.
(2014)
Demethylation of neferine in human liver microsomes and formation of quinone methide metabolites mediated by CYP3A4 accentuates its cytotoxicity. CHEMICO-BIOLOGICAL INTERACTIONS,
224
(89).
8.
Jiahua Yan, Zhongxiao Du, Zijian Yu, Bing Cao, ThiThi Mar, Dujian Qin, Rui Zhang.
(2024)
Optimization of mass transfer-enhanced chlorine-resistant crosslinked PVA composite membranes for pervaporation desalination. DESALINATION,
586
(117872).
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8 Citations
E23181004