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Molecule
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
Identifiers
CAS Registry Number
35511-14-9
SMILES
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1
InChI Key
GEUURTZIEGFZAG-UHFFFAOYSA-N
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
Names and Synonyms
- 2H-1,2-Benzothiazine-3-Carboxylic Acid, 4-Hydroxy-, Methyl Ester, 1,1-Dioxide Synonym
- 2H-1,2-Benzothiazine-3-carboxylic acid, 4-hydroxy-, methyl ester, 1,1-dioxide Synonym
- 4-Hydroxy-2H-1,2-benzothiazine-3-carboxylic acid methyl ester 1,1-dioxide Synonym
- Methyl 4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.25 g/mol | CAS Common Chemistry |
| 255.251 g/mol | RDKit | |
| 255.244 g/mol | chempirical lib | |
| 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 |
| 0.3781 | RDKit | |
| Molar Refractivity | 58.32830000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 255.020143388 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 |
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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.
External Resources
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MW = 255.25 g/mol. Edit any field — others recompute live.
