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4-(5-Isoxazolyl)-2-thiophenesulfonyl chloride - Reagent Grade, high purity , CAS No.1060817-63-1
Basic Description
Synonyms
BBL011554 | MFCD11054004 | DTXSID00672463 | 4-(isoxazol-5-yl)thiophene-2-sulfonyl chloride | 4-(isoxazol-5-yl)thiophene-2-sulfonylchloride | STL146688 | 4-(5-Isoxazolyl)-2-thiophenesulfonyl chloride, AldrichCPR | 1060817-63-1 | A911374 | 4-(1,2-oxazol-5-y
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Isoxazoles
Intermediate Tree Nodes
Not available
Direct Parent
Isoxazoles
Alternative Parents
Thiophenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Isoxazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Thiophene - Heteroaromatic compound - Azacycle - Oxacycle - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
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
4-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
INCHI
InChI=1S/C7H4ClNO3S2/c8-14(10,11)7-3-5(4-13-7)6-1-2-9-12-6/h1-4H
InChIKey
BJBJAMREHYSGCC-UHFFFAOYSA-N
Smiles
C1=C(ON=C1)C2=CSC(=C2)S(=O)(=O)Cl
Isomeric SMILES
C1=C(ON=C1)C2=CSC(=C2)S(=O)(=O)Cl
PubChem CID
45791198
Molecular Weight
249.69
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
249.700 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
248.932 Da
Monoisotopic Mass
248.932 Da
Topological Polar Surface Area
96.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
303.000
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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