Sodium 3-sulfobenzoate - ≥97% , CAS No.17625-03-5

CAS: 17625-03-5 Cat. No.: S107130 Molecular Weight: 224.17 Beilstein Registry Number: 5675222 EC Number: 241-602-5 PubChem CID: 23668512

GRADE & PURITY ≥97%

Synonyms

FT-0616387 | S0126 | M-sulfobenzoic acid, s-sodium salt | Benzoic acid, 3-sulfo-, monosodium salt | C7H5NaO5S | EINECS 241-602-5 | AS-64873 | A881530 | E78006 | sodium m-sulfobenzoate | Sodium 3-sulfobenzoate | sodium;3-sulfobenzoate | 3-Sulfobenzoic acid

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

General description：

Sodium 3-sulfobenzoate is the sodium salt of 3-sulfobenzoic acid. Steady state method has been proposed for the evaluation of solubility of its binary solvent mixtures at high temperatures.

application：

Sodium 3-sulfobenzoate has been used in the synthesis of ionic liquid, 1-hexyl-3-propanenitrileimidazolium sulfobenzoate (SBA).

Sodium 3-sulfobenzoate is suitable for use in the preparation of {[Ce(3-SBH)(H2O)4]2CB6}·4NO3 and {[Nd(3-SBH)(H2O)4]2CB6}·4NO3 [SBH=sulfobenzoic acid, CB6=cucurbit[6]uril] complexes. It may be used in the preparation of 4,4′-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate).

Specifications

Synonyms

FT-0616387 | S0126 | M-sulfobenzoic acid, s-sodium salt | Benzoic acid, 3-sulfo-, monosodium salt | C7H5NaO5S | EINECS 241-602-5 | AS-64873 | A881530 | E78006 | sodium m-sulfobenzoate | Sodium 3-sulfobenzoate | sodium;3-sulfobenzoate | 3-Sulfobenzoic acid

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488200436
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200436
• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;3-sulfobenzoate
• InChIKey: KQHKITXZJDOIOD-UHFFFAOYSA-M
• INCHI: 1S/C7H6O5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)[O-].[Na+]
• WGK Germany: 3
• PubChem CID: 23668512
• Molecular Weight: 224.17
• Beilstein: 5675222
• Reaxy-Rn: 13264279

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: Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-sulfobenzoic acid - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic salt - Organic sodium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - 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

• Solubility: Soluble in water
• Sensitivity: Hygroscopic
• Melt Point(°C): 300°C
• Molecular Weight: 224.170 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 223.976 Da
• Monoisotopic Mass: 223.976 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 294.000
• 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

References

1. Rongrong Li, Anguo Ying, Guobo Huang, Chenghong Li, Dan Chen, Jia Zhao.  (2014)  Equilibrium solubility of sodium 3-sulfobenzoate in binary (sodium chloride + water), (sodium sulfate + water), and (ethanol + water) solvent mixtures at temperatures from (278.15 to 323.15) K.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2014.07.007]

2. Nannan Cui, Zhikun Wang, Fengting Li, Huiling Su, Wentao Qu, Miantuo Li, Shuangqing Sun, Songqing Hu.  (2024)  pH-responsive β-cyclodextrin-grafted chitosan microspheres: Dual-action smart carriers for enhanced corrosion inhibition.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39423684] [10.1016/j.jcis.2024.10.066]

3. Miantuo Li, Fengting Li, Jianwen Hu, Nannan Cui, Huiling Su, Lizhi Li, Zhikun Wang, Shuangqing Sun, Songqing Hu.  (2024)  Preparation and corrosion inhibition mechanism of a chitosan ionic liquid Schiff base for the protection of N80 in HCl solution.  NEW JOURNAL OF CHEMISTRY,  48  (7): (3064-3079).  [PMID:] [10.1039/D3NJ05103J]

4. Xiao-Shuo Wu, Yi-Wen Wang, Yan-Fen Peng, Shan-Qing Li.  (2025)  Understanding the effect of 1,10-phenanthroline on the photoluminescent properties of mixed-ligand Lead(II) and Zinc(II) coordination polymers.  INORGANICA CHIMICA ACTA,      [PMID:] [10.1016/j.ica.2025.122538]