3-(Chlorosulfonyl)-2,6-dimethoxybenzoic acid - ≥95% , CAS No.874841-03-9

CAS: 874841-03-9 Cat. No.: C988605 Molecular Weight: 280.680 EC Number: 877-752-9

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C(=C(C=C1)S(=O)(=O)Cl)OC)C(=O)O
• IUPAC Name: 3-chlorosulfonyl-2,6-dimethoxybenzoic acid
• InChIKey: UVUSXOXTDVRWMQ-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO6S/c1-15-5-3-4-6(17(10,13)14)8(16-2)7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
• Molecular Weight: 280.680

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl chlorides Benzoic acids Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzenesulfonyl chloride - M-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Benzoic acid - Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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: 280.680 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.981 Da
• Monoisotopic Mass: 279.981 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 375.000
• 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