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Methyl 2-Methoxy-5-Sulfamoylbenzoate
CAS: 33045-52-2 | C9H11NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33045-52-2
Molecular Formula:
C9H11NO5S
Molecular Mass:
245.26 g/mol
Names and Synonyms:
Methyl 2-Methoxy-5-Sulfamoylbenzoate
Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl ester
o-Anisic acid, 5-sulfamoyl-, methyl ester
Methyl 2-methoxy-5-sulfamoylbenzoate
Methyl 5-(aminosulfonyl)-2-methoxybenzoate
Methyl 5-sulfamoyl-2-methoxybenzoate
4-Methoxy-3-(methoxycarbonyl)benzenesulfonamide
Identifiers:
SMILES:
COC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI:
InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
Key Properties
Melting Point
159-160 °C @ Solvent: Methanol, Water
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 | 245.26 g/mol | CAS Common Chemistry |
| 245.25599999999997 g/mol | RDKit | |
| 245.035793452 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(=CC=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MKDYDRQLKPGNNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | Methyl 2-methoxy-5-sulfamoylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.69000000000001 Ų | RDKit |
| LogP | 0.12919999999999981 | RDKit |
| Molar Refractivity | 55.706700000000026 | RDKit |
