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2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide
CAS: 35511-15-0 | C11H11NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35511-15-0
Molecular Formula:
C11H11NO5S
Molecular Mass:
269.28 g/mol
Names and Synonyms:
2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide
2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide
2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide
4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide
Methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide
Identifiers:
SMILES:
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI:
InChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3
Key Properties
Melting Point
165 °C
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 | 269.28 g/mol | CAS Common Chemistry |
| 269.278 g/mol | RDKit | |
| 269.03579345200006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(O)C=2C=CC=CC2S(=O)(=O)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGHIOTWSWSQQNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.91 Ų | RDKit |
| LogP | 0.7202999999999999 | RDKit |
| Molar Refractivity | 62.955600000000025 | RDKit |
