2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate - ≥95% , CAS No.1240528-48-6

CAS: 1240528-48-6 Cat. No.: T947929 Molecular Weight: 326.29 PubChem CID: 47002266

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)OCC(F)(F)F
• IUPAC Name: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate
• InChIKey: SJTFNWHEEXZLQE-UHFFFAOYSA-N
• INCHI: 1S/C11H13F3N2O4S/c1-16(2)21(18,19)9-5-3-8(4-6-9)15-10(17)20-7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17)
• Isomeric SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)NC(=O)OCC(F)(F)F
• PubChem CID: 47002266
• Molecular Weight: 326.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Carbamate esters Aminosulfonyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Carbamic acid ester - Sulfonyl - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 326.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 326.055 Da
• Monoisotopic Mass: 326.055 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 451.000
• 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