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Molecule
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
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Basic Information
- CAS Registry Number
- 24683-26-9
- Molecular Formula
- C12H13NO5S
- Molecular Mass
- 283.30 g/mol
Identifiers
CAS Registry Number
24683-26-9
SMILES
CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI Key
QWTNANUGXZEPFQ-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Hydroxy-2-Methyl-2H-1,2-Benzothiazine-3-Carboxylic Acid Ethyl Ester 1,1-Dioxide Synonym
- 2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, ethyl ester, 1,1-dioxide Synonym
- 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid ethyl ester 1,1-dioxide Synonym
- Ethyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.30 g/mol | CAS Common Chemistry |
| 283.305 g/mol | RDKit | |
| 283.298 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 283.05144351600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 283.30 g/mol. Edit any field — others recompute live.
