P-Cresol sulfate - Moligand™, ≥99% , CAS No.3233-58-7

CAS: 3233-58-7 Cat. No.: P1368850 Molecular Weight: 188.20

GRADE & PURITY Moligand™, ≥99%

Synonyms

p-Tolyl sulfate | p-Tolyl hydrogen sulfate

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

p-Tolyl sulfate | p-Tolyl hydrogen sulfate

Specifications & Purity

Moligand™, ≥99%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)OS(=O)(=O)O
• IUPAC Name: (4-methylphenyl) hydrogen sulfate
• InChIKey: WGNAKZGUSRVWRH-UHFFFAOYSA-N
• INCHI: 1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)OS(=O)(=O)O
• Molecular Weight: 188.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Arylsulfates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Arylsulfates
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylsulfates
• Alternative Parents: Phenoxy compounds Toluenes Sulfuric acid monoesters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylsulfate - Phenoxy compound - Toluene - Benzenoid - Sulfuric acid ester - Sulfate-ester - Sulfuric acid monoester - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylsulfates. These are compounds containing a sulfuric acid group conjugated to a phenyl group.
• External Descriptors: aryl sulfate

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
• Molecular Weight: 188.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.014 Da
• Monoisotopic Mass: 188.014 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 220.000
• 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