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N-Butyl 2-bromo-4-trifluoromethoxybenzenesulfonamide - 98%, high purity , CAS No.957062-76-9
Basic Description
Synonyms
957062-76-9 | 2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide | N-Butyl 2-bromo-4-trifluoromethoxybenzenesulfonamide | 2-Bromo-N-butyl-4-(trifluoromethoxy)benzenesulphonamide | DTXSID80650466 | MFCD09878395 | AKOS015835178 | SB82762 | BS-23718 | A845408 | N-Butyl2-bro
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonamides
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonamides
Alternative Parents
Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Trihalomethanes Organooxygen compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Organosulfonic acid amide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Trihalomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Halomethane - 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
2-bromo-N-butyl-4-(trifluoromethoxy)benzenesulfonamide
INCHI
InChI=1S/C11H13BrF3NO3S/c1-2-3-6-16-20(17,18)10-5-4-8(7-9(10)12)19-11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKey
RJZRYTZXGFVGDS-UHFFFAOYSA-N
Smiles
CCCCNS(=O)(=O)C1=C(C=C(C=C1)OC(F)(F)F)Br
Isomeric SMILES
CCCCNS(=O)(=O)C1=C(C=C(C=C1)OC(F)(F)F)Br
PubChem CID
26985676
Molecular Weight
376.2
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
376.190 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
6
Exact Mass
374.975 Da
Monoisotopic Mass
374.975 Da
Topological Polar Surface Area
63.800 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
397.000
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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