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p-Xylene-2-sulfonic Acid Hydrate - >98.0%(HPLC), high purity , CAS No.609-54-1
Basic Description
Synonyms
CAS-609-54-1 | AM101013 | 2,5-dimethylbenzene-1-sulfonate | AS-12218 | UNII-L1SEA5QNP9 | 4-xylene-2-sulfonate | sulfo-p-xylylene | NCGC00254916-01 | D0681 | Tox21_301014 | EINECS 210-193-5 | FT-0610454 | AKOS003239445 | 2,5-DIMETHYLBENZENESULFONIC ACID |
Specifications & Purity
≥98%(HPLC)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
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 p-Xylenes Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - P-xylene - Xylene - 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 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
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.
Names and Identifiers
Pubchem Sid
488181455
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488181455
IUPAC Name
2,5-dimethylbenzenesulfonic acid
INCHI
InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
IRLYGRLEBKCYPY-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C=C1)C)S(=O)(=O)O
Isomeric SMILES
CC1=CC(=C(C=C1)C)S(=O)(=O)O
PubChem CID
11868
Molecular Weight
186.23 (anhydrous basis)
Reaxy-Rn
2364022
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water
Sensitivity
Hygroscopic
Melt Point(°C)
86 °C
Molecular Weight
186.230 g/mol
XLogP3
1.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
186.035 Da
Monoisotopic Mass
186.035 Da
Topological Polar Surface Area
62.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
240.000
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
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K2214580