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

CAS: 7365-82-4 Cat. No.: A433408 分子式: C₄H₁₀N₂O₄S 分子量: 182.20 Beilstein Registry Number: 2253770 EC番号: 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

同義語

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

仕様と純度

Anhydrous Grade, ≥99%

保管条件

Room temperature

等級

Anhydrous Grade

純度

≥99%

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

C(CS(=O)(=O)O)NCC(=O)N

WGKドイツ

3

分子量

182.20

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
    • 分類 Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: water: 5% (w/w), clear, colorless
• 融点（°C）: ＞220°C
• 分子量: 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