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Molecule
Woodward'S Reagent K
CAS: 4156-16-5 · C11H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4156-16-5
- Molecular Formula
- C11H11NO4S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
4156-16-5
SMILES
CCn1ccc(-c2cccc(S(=O)(=O)[O-])c2)[o+]1
InChI Key
MWOOKDULMBMMPN-UHFFFAOYSA-N
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
Names and Synonyms
- Woodward'S Reagent K Common Name
- Isoxazolium, 2-ethyl-5-(3-sulfophenyl)-, inner salt Synonym
- Isoxazolium, 2-ethyl-5-(m-sulfophenyl)-, hydroxide, inner salt Synonym
- Isoxazolium, 2-ethyl-5-(3-sulfophenyl)-, hydroxide, inner salt Synonym
- 2-Ethyl-5-(m-sulfophenyl)isoxazolium hydroxide, inner salt Synonym
- Woodward's Reagent K Synonym
- N-Ethyl-5-phenylisoxazolium-3′-sulfonate Synonym
- Reagents, Woodward's K Synonym
- NSC 82643 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.27899999999997 g/mol | RDKit | |
| 253.279 g/mol | RDKit | |
| 254.28 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.42999999999999 Ų | RDKit |
| 73.43 Ų | RDKit | |
| LogP | 1.9532 | RDKit |
| Molar Refractivity | 60.178200000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 253.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4S.
