[Hydroxy(tosyloxy)iodo]benzene - ≥97% , CAS No.27126-76-7

CAS: 27126-76-7 Cat. No.: H102430 Molecular Weight: 392.21 Beilstein Registry Number: 2150074 EC Number: 629-501-8 PubChem CID: 325434

GRADE & PURITY ≥97%

Synonyms

(Hydroxy(4-toluenesulfonato)iodo)benzene | Koser's reagent | [Hydroxy(tosyloxy)iodo]benzene, 96% | I(III) | Hydroxy{[(4-methylphenyl)sulfonyl]oxy} phenyliodine (HTIB) | Phenylhydroxytosyloxyiodine | Phenyliodoso hydroxide tosylate | SCHEMBL367232 | AMY249

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(Hydroxy(4-toluenesulfonato)iodo)benzene | Koser's reagent | [Hydroxy(tosyloxy)iodo]benzene, 96% | I(III) | Hydroxy{[(4-methylphenyl)sulfonyl]oxy} phenyliodine (HTIB) | Phenylhydroxytosyloxyiodine | Phenyliodoso hydroxide tosylate | SCHEMBL367232 | AMY249

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OI(C2=CC=CC=C2)O
• IUPAC Name: [hydroxy(phenyl)-λ3-iodanyl] 4-methylbenzenesulfonate
• InChIKey: LRIUKPUCKCECPT-UHFFFAOYSA-N
• INCHI: 1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OI(C2=CC=CC=C2)O
• WGK Germany: 3
• PubChem CID: 325434
• Molecular Weight: 392.21
• Beilstein: 2150074
• Reaxy-Rn: 2150074

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 Arylsulfonic acids and derivatives Iodobenzenes Aryl iodides Sulfonyls Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Halobenzene - Iodobenzene - Toluene - Aryl halide - Aryl iodide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfur compound - Organoiodide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Solubility: Soluble in Methanol
• Sensitivity: Light sensitive；Moisture sensitive
• Melt Point(°C): 131-137°C
• Molecular Weight: 392.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 391.958 Da
• Monoisotopic Mass: 391.958 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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: 1