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Molecule
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
Identifiers
CAS Registry Number
29684-56-8
SMILES
CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC
InChI Key
YSHOWEKUVWPFNR-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O4S/c1-5-10(6-2,7-3)15(12,13)9-8(11)14-4/h5-7H2,1-4H3
Names and Synonyms
- Burgess Reagent Synonym
- Ethanaminium, N,N-diethyl-N-[[(methoxycarbonyl)amino]sulfonyl]-, inner salt Synonym
- Ammonium, (carboxysulfamoyl)triethyl-, hydroxide, inner salt, methyl ester Synonym
- Burgess' reagent Synonym
- Reagents, Burgess' Synonym
- 3,3,3-Triethyl-1-(methoxycarbonyl)diazathian-3-ium-1-ide 2,2-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.31 g/mol | CAS Common Chemistry |
| 238.30899999999997 g/mol | RDKit | |
| 238.309 g/mol | RDKit | |
| 238.302 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.5296 | RDKit | |
| Molar Refractivity | 55.24720000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 238.098728056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 238.31 g/mol. Edit any field — others recompute live.
