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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
Names and Synonyms:
5-(Aminosulfonyl)-2-Methoxybenzoic Acid
Benzoic acid, 5-(aminosulfonyl)-2-methoxy-
o-Anisic acid, 5-sulfamoyl-
5-(Aminosulfonyl)-2-methoxybenzoic acid
2-Methoxy-5-sulfamoylbenzoic acid
2-Methoxy-5-sulfonamidobenzoic acid
2-Methoxy-5-sulfamidobenzoic acid
Identifiers:
SMILES:
COc1ccc(S(N)(=O)=O)cc1C(=O)O
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)
Key Properties
Melting Point
220 °C
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 | 231.23 g/mol | CAS Common Chemistry |
| 231.22899999999998 g/mol | RDKit | |
| 231.020143388 g/mol | RDKit | |
| 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 |
| LogP | 0.04079999999999995 | RDKit |
| Molar Refractivity | 51.32650000000001 | RDKit |
