5-(Chlorosulfonyl)-2-methylbenzoic acid - ≥97% , CAS No.89001-57-0

CAS: 89001-57-0 Cat. No.: C178037 Molecular Weight: 234.66 EC Number: 630-087-6

GRADE & PURITY ≥97%

Synonyms

DTXSID30308844 | FMWIOAWRARBKDQ-UHFFFAOYSA-N | NSC 210248 | 5-chlorosulfonyl-2-methylbenzoic acid | 5-Chlorosulfonyl-2-methyl-benzoic acid | Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI) | DB-0820 | 5-(Chlorosulfonyl)-2-methylbenzenecarboxylic acid | S

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30308844 | FMWIOAWRARBKDQ-UHFFFAOYSA-N | NSC 210248 | 5-chlorosulfonyl-2-methylbenzoic acid | 5-Chlorosulfonyl-2-methyl-benzoic acid | Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI) | DB-0820 | 5-(Chlorosulfonyl)-2-methylbenzenecarboxylic acid | S

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
• IUPAC Name: 5-chlorosulfonyl-2-methylbenzoic acid
• InChIKey: FMWIOAWRARBKDQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO4S/c1-5-2-3-6(14(9,12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: CC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)O
• Molecular Weight: 234.66
• Reaxy-Rn: 3093581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3093581&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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: 234.660 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.975 Da
• Monoisotopic Mass: 233.975 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 319.000
• 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