Ethyl 3-(chlorosulfonyl)isonicotinate - ≥95% , CAS No.306936-12-9

CAS: 306936-12-9 Cat. No.: E183571 Molecular Weight: 249.7 EC Number: 805-999-4

GRADE & PURITY ≥95%

Synonyms

AKOS005146529 | ethyl 3-(chlorosulfonyl)isonicotinate, AldrichCPR | AS-31404 | 4-Pyridinecarboxylic acid, 3-(chlorosulfonyl)-, ethyl ester | ethyl3-(chlorosulfonyl)isonicotinate | Ethyl 3-chlorosulfonylpyridine-4-carboxylate | SCHEMBL3019174 | MFCD0131385

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS005146529 | ethyl 3-(chlorosulfonyl)isonicotinate, AldrichCPR | AS-31404 | 4-Pyridinecarboxylic acid, 3-(chlorosulfonyl)-, ethyl ester | ethyl3-(chlorosulfonyl)isonicotinate | Ethyl 3-chlorosulfonylpyridine-4-carboxylate | SCHEMBL3019174 | MFCD0131385

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C=NC=C1)S(=O)(=O)Cl
• IUPAC Name: ethyl 3-chlorosulfonylpyridine-4-carboxylate
• InChIKey: USJWOJZNWZSBGK-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO4S/c1-2-14-8(11)6-3-4-10-5-7(6)15(9,12)13/h3-5H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=C(C=NC=C1)S(=O)(=O)Cl
• Molecular Weight: 249.7
• Reaxy-Rn: 28657587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28657587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 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: Pyridine carboxylic acid - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 249.670 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 248.986 Da
• Monoisotopic Mass: 248.986 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 324.000
• 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