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2-Chlorosulfonyl-4-methyl-thiazole-5-carboxylicacid ethyl ester - 95%, high purity , CAS No.89694-92-8
Basic Description
Synonyms
89694-92-8 | ethyl 2-(chlorosulfonyl)-4-methyl-1,3-thiazole-5-carboxylate | Ethyl 2-(chlorosulfonyl)-4-methylthiazole-5-carboxylate | Ethyl 2-chlorosulfonyl-4-methyl-1,3-thiazole-5-carboxylate | 2-CHLOROSULFONYL-4-METHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER | DTX
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Thiazoles
Intermediate Tree Nodes
Not available
Direct Parent
Thiazolecarboxylic acids and derivatives
Alternative Parents
2,4,5-trisubstituted thiazoles Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,4,5-trisubstituted 1,3-thiazole - Thiazolecarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
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
ethyl 2-chlorosulfonyl-4-methyl-1,3-thiazole-5-carboxylate
INCHI
InChI=1S/C7H8ClNO4S2/c1-3-13-6(10)5-4(2)9-7(14-5)15(8,11)12/h3H2,1-2H3
InChIKey
CHGYKFWENBEGJU-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(N=C(S1)S(=O)(=O)Cl)C
Isomeric SMILES
CCOC(=O)C1=C(N=C(S1)S(=O)(=O)Cl)C
Molecular Weight
269.73
Reaxy-Rn
991640
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=991640&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
269.700 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
4
Exact Mass
268.958 Da
Monoisotopic Mass
268.958 Da
Topological Polar Surface Area
110.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
339.000
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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