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Molecule
Methyl 2-Methoxy-5-Sulfamoylbenzoate
CAS: 33045-52-2 · C9H11NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33045-52-2
- Molecular Formula
- C9H11NO5S
- Molecular Mass
- 245.26 g/mol
Identifiers
CAS Registry Number
33045-52-2
SMILES
COC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI Key
MKDYDRQLKPGNNU-UHFFFAOYSA-N
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)
Names and Synonyms
- Methyl 2-Methoxy-5-Sulfamoylbenzoate Common Name
- Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl ester Synonym
- o-Anisic acid, 5-sulfamoyl-, methyl ester Synonym
- Methyl 2-methoxy-5-sulfamoylbenzoate Synonym
- Methyl 5-(aminosulfonyl)-2-methoxybenzoate Synonym
- Methyl 5-sulfamoyl-2-methoxybenzoate Synonym
- 4-Methoxy-3-(methoxycarbonyl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.26 g/mol | CAS Common Chemistry |
| 245.25599999999997 g/mol | RDKit | |
| 245.256 g/mol | RDKit | |
| 245.249 g/mol | chempirical lib | |
| 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 |
| 95.69 Ų | RDKit | |
| LogP | 0.12919999999999981 | RDKit |
| 0.1292 | RDKit | |
| Molar Refractivity | 55.706700000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 245.035793452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 245.26 g/mol. Edit any field — others recompute live.
