ACES - Anhydrous Grade, ≥99% , CAS No.7365-82-4

CAS: 7365-82-4 Cat. No.: A433408 Peso molecular: 182.2 Beilstein Registry Number: 2253770 Número EC: 230-908-4

GRADE & PURITY Anhydrous Grade, ≥99%

Synonyms

ACES, BioPerformance Certified, >=99.0% | Ethanesulfonic acid, 2-[(2-amino-2-oxoethyl)amino]- | 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride | F20338 | MFCD00008030 | AKOS015892697 | EINECS 230-908-4 | Ethanesulfonic acid, 2-((2-ami

Storage

Room temperature

Specifications

Sinónimos

ACES, BioPerformance Certified, >=99.0% | Ethanesulfonic acid, 2-[(2-amino-2-oxoethyl)amino]- | 3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine hydrochloride | F20338 | MFCD00008030 | AKOS015892697 | EINECS 230-908-4 | Ethanesulfonic acid, 2-((2-ami

Especificaciones y pureza

Anhydrous Grade, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Anhydrous Grade

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C(CS(=O)(=O)O)NCC(=O)N
• IUPAC Name: 2-[(2-amino-2-oxoethyl)amino]ethanesulfonic acid
• InChIKey: DBXNUXBLKRLWFA-UHFFFAOYSA-N
• INCHI: 1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
• Isómeros SMILES: C(CS(=O)(=O)O)NCC(=O)N
• WGK Alemania: 3
• Peso molecular: 182.2
• Beilstein: 2253770
• Reaxy-Rn: 2253770
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2253770&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Dialkylamines Carboximidic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboximidic acid - Carboximidic acid derivative - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• External Descriptors: 1,1-diunsubstituted alkanesulfonate - ACES

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

Propiedades químicas y físicas

• Solubilidad: water: 5% (w/w), clear, colorless
• Punto de fusión (°C): ＞220°C
• Peso molecular: 182.200 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 182.036 Da
• Monoisotopic Mass: 182.036 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 217.000
• 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