Back to Search
2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-, Methyl Ester, 1,1-Dioxide
CAS: 35511-14-9 | C10H9NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35511-14-9
Molecular Formula:
C10H9NO5S
Molecular Mass:
255.25 g/mol
Names and Synonyms:
2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-, Methyl Ester, 1,1-Dioxide
2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-, methyl ester, 1,1-dioxide
4-Hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide
Methyl 4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide
Identifiers:
SMILES:
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChI:
InChI=1S/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,11-12H,1H3
Key Properties
Melting Point
173 °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 | 255.25 g/mol | CAS Common Chemistry |
| 255.251 g/mol | RDKit | |
| 255.020143388 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1NS(=O)(=O)C=2C=CC=CC2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GEUURTZIEGFZAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | 2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-, methyl ester, 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.7 Ų | RDKit |
| LogP | 0.3780999999999999 | RDKit |
| Molar Refractivity | 58.32830000000002 | RDKit |
