4-Chloro-5-sulfamoyl-salicylic Acid - ≥85% , CAS No.14556-98-0

CAS: 14556-98-0 Cat. No.: C591268 Molecular Weight: 251.64 EC Number: 238-602-2

GRADE & PURITY ≥85%

Synonyms

14556-98-0|4-Chloro-2-hydroxy-5-sulfamoylbenzoic acid|4-Chloro-5-sulphamoylsalicylic acid|4-Chloro-5-sulfamoylsalicylic acid|Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy-|4-Chloro Salicylic Acid-5-Sulfonamide|ACK6WLQ73T|EINECS 238-602-2|UNII-ACK6WLQ

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

14556-98-0 | 4-Chloro-2-hydroxy-5-sulfamoylbenzoic acid | 4-Chloro-5-sulphamoylsalicylic acid | 4-Chloro-5-sulfamoylsalicylic acid | Benzoic acid, 5-(aminosulfonyl)-4-chloro-2-hydroxy- | 4-Chloro Salicylic Acid-5-Sulfonamide | ACK6WLQ73T | EINECS 238-602-2 | UNII-ACK6WLQ

Specifications & Purity

≥85%

Storage

Room temperature

Shipped In

Normal

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 504755762
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755762
• Canonical Smiles: C1=C(C(=CC(=C1S(=O)(=O)N)Cl)O)C(=O)O
• IUPAC Name: 4-chloro-2-hydroxy-5-sulfamoylbenzoic acid
• InChIKey: FHNZKRYMWHCXME-UHFFFAOYSA-N
• INCHI: 1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1S(=O)(=O)N)Cl)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 251.64
• Reaxy-Rn: 2744105
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2744105&ln=

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: Salicylic acids 4-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids M-chlorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous acids Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Hydroxybenzoic acid - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - 3-halophenol - 3-chlorophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Phenol - Organosulfonic acid amide - Aryl halide - Aryl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Vinylogous acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Organosulfur compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 251-256 °C
• Molecular Weight: 251.640 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 250.966 Da
• Monoisotopic Mass: 250.966 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 351.000
• 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