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Woodward'S Reagent K
CAS: 4156-16-5 | C11H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4156-16-5
Molecular Formula:
C11H11NO4S
Molecular Mass:
253.28 g/mol
Names and Synonyms:
Woodward'S Reagent K
Isoxazolium, 2-ethyl-5-(3-sulfophenyl)-, inner salt
Isoxazolium, 2-ethyl-5-(m-sulfophenyl)-, hydroxide, inner salt
Isoxazolium, 2-ethyl-5-(3-sulfophenyl)-, hydroxide, inner salt
2-Ethyl-5-(m-sulfophenyl)isoxazolium hydroxide, inner salt
Woodward's Reagent K
N-Ethyl-5-phenylisoxazolium-3′-sulfonate
Reagents, Woodward's K
NSC 82643
Identifiers:
SMILES:
CCn1ccc(-c2cccc(S(=O)(=O)[O-])c2)[o+]1
InChI:
InChI=1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3
Key Properties
Melting Point
207 °C (decomp)
CAS Common Chemistry
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 | 253.28 g/mol | CAS Common Chemistry |
| 253.27899999999997 g/mol | RDKit | |
| 253.040878832 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])C1=CC=CC(=C1)C=2O[N+](=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWOOKDULMBMMPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C (decomp) | CAS Common Chemistry |
| Name | Woodward's Reagent K | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.42999999999999 Ų | RDKit |
| LogP | 1.9532 | RDKit |
| Molar Refractivity | 60.178200000000025 | RDKit |
