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4-Hydroxy-2-Methyl-2H-1,2-Benzothiazine-3-Carboxylic Acid Ethyl Ester 1,1-Dioxide
CAS: 24683-26-9 | C12H13NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24683-26-9
Molecular Formula:
C12H13NO5S
Molecular Mass:
283.30 g/mol
Names and Synonyms:
4-Hydroxy-2-Methyl-2H-1,2-Benzothiazine-3-Carboxylic Acid Ethyl Ester 1,1-Dioxide
2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, ethyl ester, 1,1-dioxide
4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid ethyl ester 1,1-dioxide
Ethyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide
Identifiers:
SMILES:
CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI:
InChI=1S/C12H13NO5S/c1-3-18-12(15)10-11(14)8-6-4-5-7-9(8)19(16,17)13(10)2/h4-7,14H,3H2,1-2H3
Key Properties
Melting Point
138-139 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.30 g/mol | CAS Common Chemistry |
| 283.305 g/mol | RDKit | |
| 283.05144351600006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(O)C=2C=CC=CC2S(=O)(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO5S/c1-3-18-12(15)10-11(14)8-6-4-5-7-9(8)19(16,17)13(10)2/h4-7,14H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QWTNANUGXZEPFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid ethyl ester 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.91 Ų | RDKit |
| LogP | 1.1104 | RDKit |
| Molar Refractivity | 67.57260000000002 | RDKit |
