(Methoxycarbonylsulfamoyl)triethylammonium hydroxide, inner salt - ≥96% , CAS No.29684-56-8

CAS: 29684-56-8 Cat. No.: M138624 Molecular Weight: 238.3 Beilstein Registry Number: 1432131 EC Number: 629-648-8

GRADE & PURITY ≥96%

Synonyms

(Methoxycarbonylsulfamoyl)triethylammonium hydroxide, inner salt, 97% | Methyl N-(triethylammoniosulfonyl)carbamate | AS-14675 | J-017605 | MEFENACET [MI] | METHYL-N-(TRIETHYLAMMONIUMSULFONYL)CARBAMATE | NSC 758390 | SCHEMBL22689389 | ((Methoxycarbonyl)su

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Usually used as powerful dehydration agent for compounds such as secondary and tertiary alcohols, diols, amino alcohols, sugars, etc, including reactions with epoxides.

Specifications

Synonyms

(Methoxycarbonylsulfamoyl)triethylammonium hydroxide, inner salt, 97% | Methyl N-(triethylammoniosulfonyl)carbamate | AS-14675 | J-017605 | MEFENACET [MI] | METHYL-N-(TRIETHYLAMMONIUMSULFONYL)CARBAMATE | NSC 758390 | SCHEMBL22689389 | ((Methoxycarbonyl)su

Specifications & Purity

≥96%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC
• IUPAC Name: (1E)-1-methoxy-N-(triethylazaniumyl)sulfonylmethanimidate
• InChIKey: YSHOWEKUVWPFNR-UHFFFAOYSA-N
• INCHI: 1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3
• Isomeric SMILES: CC[N+](CC)(CC)S(=O)(=O)/N=C(\[O-])/OC
• WGK Germany: 3
• Molecular Weight: 238.3
• Beilstein: 1432131
• Reaxy-Rn: 1432131
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1432131&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: Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic sulfuric acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic 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

• Solubility: Soluble in organic solvents.
• Sensitivity: Heat & Moisture sensitive.
• Melt Point(°C): 79 °C
• Molecular Weight: 238.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 238.099 Da
• Monoisotopic Mass: 238.099 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 306.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1