2-Methoxy-5-sulfamoylbenzoic acid - ≥98% , CAS No.22117-85-7

CAS: 22117-85-7 Cat. No.: M588199 Molecular Weight: 231.22 EC Number: 244-789-1

GRADE & PURITY ≥98%

Synonyms

2-methoxy-5-sulfamoyl benzoic acid | 5-Sulfamoyl-o-anisic Acid-d3 | 2-methoxy-5-sulfamoylbenzoic acid | 2-Methoxy-5-sulfamoyl-benzoic acid | 2-Methoxy-5-sulfonylbenzoic acid | O-ANISIC ACID, 5-SULFAMOYL- | UNII-ZK66UU128U | AKOS000161003 | AC-11234 | FT-0

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-methoxy-5-sulfamoyl benzoic acid | 5-Sulfamoyl-o-anisic Acid-d3 | 2-methoxy-5-sulfamoylbenzoic acid | 2-Methoxy-5-sulfamoyl-benzoic acid | 2-Methoxy-5-sulfonylbenzoic acid | O-ANISIC ACID, 5-SULFAMOYL- | UNII-ZK66UU128U | AKOS000161003 | AC-11234 | FT-0

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)O
• IUPAC Name: 2-methoxy-5-sulfamoylbenzoic acid
• InChIKey: SQAILWDRVDGLGY-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• Isomeric SMILES: COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)O
• Alternate CAS: 22117-85-7
• Molecular Weight: 231.22
• Reaxy-Rn: 2123859
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2123859&ln=

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: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organic oxygen 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

• Melt Point(°C): 222 °C
• Molecular Weight: 231.230 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 231.02 Da
• Monoisotopic Mass: 231.02 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 333.000
• 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