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N-Methyl-N-[(trifluoromethyl)thio]-p-toluenesulfonamide - 97%, high purity , CAS No.1045822-31-8
Basic Description
Synonyms
EN300-258021 | N-Methyl-N-[(trifluoromethyl)thio]-p-toluenesulfonamide | N,4-dimethyl-N-(trifluoromethylsulfanyl)benzenesulfonamide | VRB82231 | T71551 | N,4-dimethyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide | MFCD29763020 | 1045822-31-8 | M2782
Specifications & Purity
≥97%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Tosyl compounds Benzenesulfonyl compounds Organosulfonic acids and derivatives Aminosulfonyl compounds Trihalomethanes Sulfenyl compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonamide - Tosyl compound - Benzenesulfonyl group - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Trihalomethane - Sulfenyl compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
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.
Names and Identifiers
IUPAC Name
N,4-dimethyl-N-(trifluoromethylsulfanyl)benzenesulfonamide
INCHI
InChI=1S/C9H10F3NO2S2/c1-7-3-5-8(6-4-7)17(14,15)13(2)16-9(10,11)12/h3-6H,1-2H3
InChIKey
IYHCILKSORKFNW-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)S(=O)(=O)N(C)SC(F)(F)F
Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C)SC(F)(F)F
Molecular Weight
285.30
Reaxy-Rn
27199071
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27199071&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.5
Flash Point(°C)
120 °C
Molecular Weight
285.300 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
285.011 Da
Monoisotopic Mass
285.011 Da
Topological Polar Surface Area
71.100 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
342.000
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
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B2423196