Methyl 4-iodo-2-sulfamoylbenzoate - ≥98% , CAS No.144550-79-8

CAS: 144550-79-8 Cat. No.: M587258 Molecular Weight: 341.12

GRADE & PURITY ≥98%

Synonyms

2-carbomethoxy-5-iodobenzenesulfonamide | DTXSID50449405 | benzoic acid, -2-(aminosulfonyl)- 4-iodo, methyl ester | Benzoic acid-2-(aminosulfonyl)- 4-iodomethyl ester | SB83294 | AKOS015890703 | Benzoic acid, 2-(aminosulfonyl)-4-iodo-, methyl ester | 2-(A

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-carbomethoxy-5-iodobenzenesulfonamide | DTXSID50449405 | benzoic acid, -2-(aminosulfonyl)- 4-iodo, methyl ester | Benzoic acid-2-(aminosulfonyl)- 4-iodomethyl ester | SB83294 | AKOS015890703 | Benzoic acid, 2-(aminosulfonyl)-4-iodo-, methyl ester | 2-(A

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, 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: COC(=O)C1=C(C=C(C=C1)I)S(=O)(=O)N
• IUPAC Name: methyl 4-iodo-2-sulfamoylbenzoate
• InChIKey: DZERRHAHFNNWSI-UHFFFAOYSA-N
• INCHI: 1S/C8H8INO4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3,(H2,10,12,13)
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)I)S(=O)(=O)N
• Molecular Weight: 341.12
• Reaxy-Rn: 13756194
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13756194&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzenesulfonamides 4-halobenzoic acids and derivatives Benzenesulfonyl compounds Benzoyl derivatives Iodobenzenes Organosulfonamides Aryl iodides Methyl esters Aminosulfonyl compounds Monocarboxylic acids and derivatives Organooxygen compounds Organoiodides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoate ester - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Organosulfonic acid amide - Methyl ester - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoiodide - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 341.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 340.922 Da
• Monoisotopic Mass: 340.922 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 337.000
• 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