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

CAS: 7365-82-4 Cat. No.: A433408 Molecular Weight: 182.2 Beilstein Registry Number: 2253770 EC Number: 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

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

Specifications & Purity

Anhydrous Grade, ≥99%

Storage

Room temperature

Grade

Anhydrous Grade

Purity

≥99%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C(CS(=O)(=O)O)NCC(=O)N
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: water: 5% (w/w), clear, colorless
• Melt Point(°C): ＞220°C
• Molecular Weight: 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