5-Sulfosalicylic acid dihydrate - for electrophoresis, ≥99% , CAS No.5965-83-3

CAS: 5965-83-3 Cat. No.: S112089 Molecular Weight: 254.21 Beilstein Registry Number: 650741 EC Number: 641-618-6 PubChem CID: 2723734

GRADE & PURITY Suitable for electrophoresis, ≥99%

Synonyms

5965-83-3|5-Sulfosalicylic acid dihydrate|2-hydroxy-5-sulfobenzoic acid dihydrate|sulfosalicylic acid dihydrate|Benzoic acid, 2-hydroxy-5-sulfo-, dihydrate|Salicylic acid, 5-sulfo-, dihydrate|2-hydroxy-5-sulfobenzoic acid;dihydrate|09NGQ462S6|MFCD00149540

Storage

Desiccated,Room temperature

Shipped In

Normal

Specifications

Synonyms

5965-83-3 | 5-Sulfosalicylic acid dihydrate | 2-hydroxy-5-sulfobenzoic acid dihydrate | sulfosalicylic acid dihydrate | Benzoic acid, 2-hydroxy-5-sulfo-, dihydrate | Salicylic acid, 5-sulfo-, dihydrate | 2-hydroxy-5-sulfobenzoic acid;dihydrate | 09NGQ462S6 | MFCD00149540

Specifications & Purity

for electrophoresis, ≥99%

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

Suitable for electrophoresis

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O
• IUPAC Name: 2-hydroxy-5-sulfobenzoic acid;dihydrate
• InChIKey: BHDKTFQBRFWJKR-UHFFFAOYSA-N
• INCHI: 1S/C7H6O6S.2H2O/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);2*1H2
• Isomeric SMILES: C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O.O.O
• WGK Germany: 3
• Alternate CAS: 97-05-2
• PubChem CID: 2723734
• Molecular Weight: 254.21
• Beilstein: 650741

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 3-sulfobenzoic acids

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light Sensitive
• Melt Point(°C): 106 - 110 °C
• Molecular Weight: 254.220 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 254.01 Da
• Monoisotopic Mass: 254.01 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 16
• 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: 3

XLogP3

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