Carbasulam , CAS No.1773-37-1

CAS: 1773-37-1 Cat. No.: C976273 PubChem CID: 15679

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC
• IUPAC Name: methyl N-[4-(methoxycarbonylamino)phenyl]sulfonylcarbamate
• InChIKey: ZTFLDKYLDUZSMN-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O6S/c1-17-9(13)11-7-3-5-8(6-4-7)19(15,16)12-10(14)18-2/h3-6H,1-2H3,(H,11,13)(H,12,14)
• Isomeric SMILES: COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC(=O)OC
• Alternate CAS: 1773-37-1
• PubChem CID: 15679
• MeSH Entry Terms: acetylasulam;acetylasulam monopotassium salt

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonic acids and derivatives Carbamate esters Aminosulfonyl compounds Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzenesulfonamide - Benzenesulfonyl group - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Aminosulfonyl compound - Carbonic acid derivative - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 288.280 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 288.042 Da
• Monoisotopic Mass: 288.042 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 422.000
• 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