L-(-)-O-tosilattato di etile - ≥98% , CAS No.57057-80-4

CAS: 57057-80-4 Cat. No.: E156469 Formula: C₁₂H₁₆O₅S Peso molecolare: 272.32

GRADE & PURITY ≥98%

Synonyms

Ethyl (2S)-2-[[(4-methylphenyl)sulfonyl]oxy]propanoate | A869772 | Ethyl (S)-2-(tosyloxy)propanoate | ethyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate | ETHYL (2S)-2-[(4-METHYLBENZENESULFONYL)OXY]PROPANOATE | DTXSID101211338 | (S)-Ethyl2-(tosyloxy)propa

Storage

Store at 2-8°C,Desiccated

Shipped In

Normale

Specifications

Sinonimi

Ethyl (2S)-2-[[(4-methylphenyl)sulfonyl]oxy]propanoate | A869772 | Ethyl (S)-2-(tosyloxy)propanoate | ethyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate | ETHYL (2S)-2-[(4-METHYLBENZENESULFONYL)OXY]PROPANOATE | DTXSID101211338 | (S)-Ethyl2-(tosyloxy)propa

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Normale

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C(C)OS(=O)(=O)C1=CC=C(C=C1)C

IUPAC Name

ethyl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate

InChIKey

SNLMUZGICZJWKN-JTQLQIEISA-N

INCHI

1S/C12H16O5S/c1-4-16-12(13)10(3)17-18(14,15)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1

Isomeri SMILES

CCOC(=O)[C@H](C)OS(=O)(=O)C1=CC=C(C=C1)C

Peso molecolare

272.32

Reaxy-Rn

3085048

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3085048&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic 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

Proprietà chimiche e fisiche

• Sensibilità: Hygroscopic
• Rotazione specifica [α]: -36.5° (C=5,CHCl3)
• Punto di fusione (°C): 32 °C
• Peso molecolare: 272.320 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 272.072 Da
• Monoisotopic Mass: 272.072 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 362.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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