Sodium benzene-1,3-disulfonate - technical grade, ≥80% , CAS No.831-59-4

CAS: 831-59-4 Cat. No.: S466812 Molecular Weight: 282.19 Beilstein Registry Number: 11199 EC Number: 212-606-4

GRADE & PURITY Technical grade, ≥80%

Synonyms

1,3-Benzenedisulfonic Acid Disodium Salt | Eskimon 12 | Q27251683 | 1,3-BENZENDISULFONIC ACID DISODIUM SALT | Disodium benzene-1,3-disulphonate | Genetron 101 | CAS-831-59-4 | B0023 | NSC 4863 | NSC-4863 | Methane, tetrafluoro- | Tox21_301506 | SCHEMBL128

Storage

Argon charged,Room temperature

Specifications

Synonyms

1, 3-Benzenedisulfonic Acid Disodium Salt | Eskimon 12 | Q27251683 | 1, 3-BENZENDISULFONIC ACID DISODIUM SALT | Disodium benzene-1, 3-disulphonate | Genetron 101 | CAS-831-59-4 | B0023 | NSC 4863 | NSC-4863 | Methane, tetrafluoro- | Tox21_301506 | SCHEMBL128

Specifications & Purity

technical grade, ≥80%

Storage

Argon charged, Room temperature

Grade

Technical grade

Purity

≥80%

Names and Identifiers

• Pubchem Sid: 504754631
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754631
• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;benzene-1,3-disulfonate
• InChIKey: XWPWZOJBTOJEGW-UHFFFAOYSA-L
• INCHI: 1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Molecular Weight: 282.19
• Beilstein: 11199
• Reaxy-Rn: 4170805
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4170805&ln=

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 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 - 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

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

Chemical and Physical Properties

• Solubility: water: soluble 5%, clear, colorless to light yellow
• Sensitivity: Moisture sensitive
• Molecular Weight: 282.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 281.924 Da
• Monoisotopic Mass: 281.924 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 318.000
• 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: 3

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