4-Chloro-3-(morpholine-4-sulfonyl)benzoic acid - ≥98% , CAS No.59210-65-0

CAS: 59210-65-0 Cat. No.: C1066088 Molecular Weight: 305.74 EC Number: 859-241-2 PubChem CID: 767900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
• IUPAC Name: 4-chloro-3-morpholin-4-ylsulfonylbenzoic acid
• InChIKey: FHALQCKQZFYPGB-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClNO5S/c12-9-2-1-8(11(14)15)7-10(9)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
• PubChem CID: 767900
• Molecular Weight: 305.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 4-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Morpholines Sulfonyls Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Halobenzene - Organosulfonic acid amide - Oxazinane - Aryl halide - Morpholine - Aryl chloride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Monocarboxylic acid or derivatives - Ether - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 305.740 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 305.012 Da
• Monoisotopic Mass: 305.012 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 429.000
• 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