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Sodium 2，5-dimethylbenzenesulfonate - ≥95%, high purity , CAS No.827-19-0

COA

Grade & Purity:

≥95%

Cas Number: 827-19-0
Molecular Weight: 208.21
PubChem CID: 23691974

In stock

Item Number

S770590

Grouped product items
SKU	Size	Availability	Price	Qty
S770590-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$61.90
S770590-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$301.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

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	Benzenesulfonic acids and derivatives
Alternative Parents	Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds p-Xylenes Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - P-xylene - Xylene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic sodium salt - 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
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

Names and Identifiers

IUPAC Name	sodium;2,5-dimethylbenzenesulfonate
INCHI	InChI=1S/C8H10O3S.Na/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKey	SDCULNUHRZODAC-UHFFFAOYSA-M
Smiles	CC1=CC(=C(C=C1)C)S(=O)(=O)[O-].[Na+]
Isomeric SMILES	CC1=CC(=C(C=C1)C)S(=O)(=O)[O-].[Na+]
PubChem CID	23691974
Molecular Weight	208.21

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	208.210 g/mol
XLogP3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	208.017 Da
Monoisotopic Mass	208.017 Da
Topological Polar Surface Area	65.600 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	245.000
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

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