Iron(III) p-toluenesulfonate - ≥98% , CAS No.77214-82-5

CAS: 77214-82-5 Cat. No.: I189206 Molecular Weight: 569.43 EC Number: 420-960-8 PubChem CID: 173580

GRADE & PURITY ≥98%

Synonyms

p-Tolyenesulfonic acid ferric salt | Ferric p-toluenesulfonate | Benzenesulfonic acid, 4-methyl-, iron(3+) salt | iron(3+);4-methylbenzenesulfonate | Iron(III) 4-methylbenzenesulfonate | MFCD01766290 | C21H21FeO9S3

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

p-Tolyenesulfonic acid ferric salt | Ferric p-toluenesulfonate | Benzenesulfonic acid, 4-methyl-, iron(3+) salt | iron(3+);4-methylbenzenesulfonate | Iron(III) 4-methylbenzenesulfonate | MFCD01766290 | C21H21FeO9S3

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188480
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188480
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Fe+3]
• IUPAC Name: iron(3+);4-methylbenzenesulfonate
• InChIKey: FYMCOOOLDFPFPN-UHFFFAOYSA-K
• INCHI: 1S/3C7H8O3S.Fe/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Fe+3]
• PubChem CID: 173580
• Molecular Weight: 569.43

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: Tosyl compounds Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic transition metal salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic transition metal salt - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - 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

Chemical and Physical Properties

• Molecular Weight: 569.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 568.97 Da
• Monoisotopic Mass: 568.97 Da
• Topological Polar Surface Area: 197.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 193.000
• 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: 4

XLogP3

References

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7. He Xia, Liu Qingchun, Pan Lianjun, Zhou Ying, Xu Le, Zhou Shiyu, Ma Yixin.  (2024)  Conductive Nanocellulose Enabling Flexible, Sensitive and Robust Fiber Sensor for Multiple Signals Monitoring.  FIBERS AND POLYMERS,      [PMID:] [10.1007/s12221-024-00660-y]

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