3-Boc-1,2,3-oxathiazolidine 2,2-dioxide - ≥98% , CAS No.459817-82-4

CAS: 459817-82-4 Cat. No.: B170456 Molecular Weight: 223.25 EC Number: 689-421-4

GRADE & PURITY ≥98%

Synonyms

tert-Butyl 2,2-dioxo-1,2lambda~6~,3-oxathiazolidine-3-carboxylate | tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate | 2,2-dioxo-2lambda6-[1,2,3 ]oxathiazolidine-3-carboxylic acid tert-butyl ester | AS-51493 | DTXSID30635066 | SCHEMBL829003 | 3-Boc-1,2,3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

tert-Butyl 2, 2-dioxo-1, 2lambda~6~, 3-oxathiazolidine-3-carboxylate | tert-butyl 2, 2-dioxooxathiazolidine-3-carboxylate | 2, 2-dioxo-2lambda6-[1, 2, 3 ]oxathiazolidine-3-carboxylic acid tert-butyl ester | AS-51493 | DTXSID30635066 | SCHEMBL829003 | 3-Boc-1, 2, 3

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769431
• Canonical Smiles: CC(C)(C)OC(=O)N1CCOS1(=O)=O
• IUPAC Name: tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate
• InChIKey: ALJRPIAYJALVFG-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO5S/c1-7(2,3)13-6(9)8-4-5-12-14(8,10)11/h4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOS1(=O)=O
• WGK Germany: 3
• Molecular Weight: 223.25
• Reaxy-Rn: 10247518
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10247518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids and derivatives
• Alternative Parents: Oxathiazolidines Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,2,3-oxathiazolidine - Organic sulfuric acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
• 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

• Melt Point(°C): 123-128 °C
• Molecular Weight: 223.250 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 223.051 Da
• Monoisotopic Mass: 223.051 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 323.000
• 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