Trifluoromethyl 4-methylbenzenesulfonate - ≥95% , CAS No.175676-42-3

CAS: 175676-42-3 Cat. No.: T587681 Molecular Weight: 240.2 PubChem CID: 13494930

GRADE & PURITY ≥95%

Synonyms

Methanol, 1,1,1-trifluoro-, 1-(4-methylbenzenesulfonate) | SY236595 | A919645 | MFCD31695793 | trifluoromethyl 4-methylbenzenesulfonate | DTXSID701199996 | SCHEMBL1472888 | NHBKFPDJMAEDOS-UHFFFAOYSA-N | AC2629 | AKOS037630891 | trifluoromethyl4-methylbenz

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Methanol, 1, 1, 1-trifluoro-, 1-(4-methylbenzenesulfonate) | SY236595 | A919645 | MFCD31695793 | trifluoromethyl 4-methylbenzenesulfonate | DTXSID701199996 | SCHEMBL1472888 | NHBKFPDJMAEDOS-UHFFFAOYSA-N | AC2629 | AKOS037630891 | trifluoromethyl4-methylbenz

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F
• IUPAC Name: trifluoromethyl 4-methylbenzenesulfonate
• InChIKey: NHBKFPDJMAEDOS-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(F)(F)F
• Alternate CAS: 175676-42-3
• PubChem CID: 13494930
• Molecular Weight: 240.2

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: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Arylsulfonic acids and derivatives Sulfonic acid esters Organosulfonic acid esters Sulfonyls Trihalomethanes Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: Moisture sensitive
• Molecular Weight: 240.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 240.007 Da
• Monoisotopic Mass: 240.007 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 296.000
• 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