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Molecule
5-(Aminosulfonyl)-2-Methoxybenzoic Acid
CAS: 22117-85-7 · C8H9NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22117-85-7
- Molecular Formula
- C8H9NO5S
- Molecular Mass
- 231.23 g/mol
Identifiers
CAS Registry Number
22117-85-7
SMILES
COc1ccc(S(N)(=O)=O)cc1C(=O)O
InChI Key
SQAILWDRVDGLGY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13)
Names and Synonyms
- 5-(Aminosulfonyl)-2-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 5-(aminosulfonyl)-2-methoxy- Synonym
- o-Anisic acid, 5-sulfamoyl- Synonym
- 5-(Aminosulfonyl)-2-methoxybenzoic acid Synonym
- 2-Methoxy-5-sulfamoylbenzoic acid Synonym
- 2-Methoxy-5-sulfonamidobenzoic acid Synonym
- 2-Methoxy-5-sulfamidobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.23 g/mol | CAS Common Chemistry |
| 231.22899999999998 g/mol | RDKit | |
| 231.229 g/mol | RDKit | |
| 231.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)(H2,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SQAILWDRVDGLGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.69000000000001 Ų | RDKit |
| 106.69 Ų | RDKit | |
| LogP | 0.04079999999999995 | RDKit |
| 0.0408 | RDKit | |
| Molar Refractivity | 51.32650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.020143388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 231.23 g/mol. Edit any field — others recompute live.
