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Burgess Reagent
CAS: 29684-56-8 | C8H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29684-56-8
Molecular Formula:
C8H18N2O4S
Molecular Mass:
238.31 g/mol
Names and Synonyms:
Burgess Reagent
Ethanaminium, N,N-diethyl-N-[[(methoxycarbonyl)amino]sulfonyl]-, inner salt
Ammonium, (carboxysulfamoyl)triethyl-, hydroxide, inner salt, methyl ester
Burgess' reagent
Reagents, Burgess'
3,3,3-Triethyl-1-(methoxycarbonyl)diazathian-3-ium-1-ide 2,2-dioxide
Identifiers:
SMILES:
CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC
InChI:
InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.31 g/mol | CAS Common Chemistry |
| 238.30899999999997 g/mol | RDKit | |
| 238.098728056 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Burgess_reagent | CAS Common Chemistry |
| Canonical SMILES | O=C([N-]S(=O)(=O)[N+](CC)(CC)CC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSHOWEKUVWPFNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanaminium, N,N-diethyl-N-[[(methoxycarbonyl)amino]sulfonyl]-, inner salt | CAS Common Chemistry |
| Burgess reagent | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.79 Ų | RDKit |
| LogP | -0.5295999999999994 | RDKit |
| Molar Refractivity | 55.24720000000004 | RDKit |
