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Molecule
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
Identifiers
CAS Registry Number
35511-15-0
SMILES
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI Key
NGHIOTWSWSQQNT-UHFFFAOYSA-N
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
Names and Synonyms
- 2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-2-Methyl-, Methyl Ester, 1,1-Dioxide Synonym
- 2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-2-methyl-, methyl ester, 1,1-dioxide Synonym
- 2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide Synonym
- 4-Hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide Synonym
- Methyl 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 | 269.28 g/mol | CAS Common Chemistry |
| 269.278 g/mol | RDKit | |
| 269.271 g/mol | chempirical lib | |
| 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 |
| 0.7203 | RDKit | |
| Molar Refractivity | 62.955600000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 269.03579345200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 269.28 g/mol. Edit any field — others recompute live.
