Sodium xylenesulfonate solution - mixture of isomers, 40wt. % in H₂O , CAS No.1300-72-7

CAS: 1300-72-7 Cat. No.: S485589 Molecular Weight: 208.21 EC Number: 215-090-9 PubChem CID: 23668192

GRADE & PURITY mixture of isomers, 40wt. % in H₂O

Synonyms

UNII-2OYF82G7KK | Richonate SXS | sodium 4-o-xylene sulfonate | Tox21_111000 | sodium 3,4-dimethylbenzenesulfonate | CAPECITABINE [WHO-DD] | QUCDWLYKDRVKMI-UHFFFAOYSA-M | J-005743 | VS-08577 | Xylenesulfonic acid, sodium salt | Z2740003284 | Benzenesulfon

Storage

Room temperature

Overview

Description

Sodium xylenesulfonate solution may be used in chemical synthesis studies.

Specifications

Synonyms

UNII-2OYF82G7KK | Richonate SXS | sodium 4-o-xylene sulfonate | Tox21_111000 | sodium 3, 4-dimethylbenzenesulfonate | CAPECITABINE [WHO-DD] | QUCDWLYKDRVKMI-UHFFFAOYSA-M | J-005743 | VS-08577 | Xylenesulfonic acid, sodium salt | Z2740003284 | Benzenesulfon

Specifications & Purity

mixture of isomers, 40wt. % in H₂O

Storage

Room temperature

Names and Identifiers

• Pubchem Sid: 504769549
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769549
• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)[O-])C.[Na+]
• IUPAC Name: sodium;3,4-dimethylbenzenesulfonate
• InChIKey: QUCDWLYKDRVKMI-UHFFFAOYSA-M
• INCHI: 1S/C8H10O3S.Na/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
• Isomeric SMILES: CC1=C(C=C(C=C1)S(=O)(=O)[O-])C.[Na+]
• WGK Germany: 1
• RTECS: ZE5100000
• PubChem CID: 23668192
• Molecular Weight: 208.21

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: p-Methylbenzenesulfonates
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds o-Xylenes Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - O-xylene - Xylene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

Associated Targets(Human)

NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 208.210 g/mol
• 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 Ų
• 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

XLogP3