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5-(Aminosulfonyl)-2,3-Dimethoxybenzoic Acid
CAS: 66644-80-2 | C9H11NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66644-80-2
Molecular Formula:
C9H11NO6S
Molecular Mass:
261.25 g/mol
Names and Synonyms:
5-(Aminosulfonyl)-2,3-Dimethoxybenzoic Acid
Benzoic acid, 5-(aminosulfonyl)-2,3-dimethoxy-
5-(Aminosulfonyl)-2,3-dimethoxybenzoic acid
2,3-Dimethoxy-5-sulfamoylbenzoic acid
Identifiers:
SMILES:
COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC
InChI:
InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
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 | 261.25 g/mol | CAS Common Chemistry |
| 261.255 g/mol | RDKit | |
| 261.03070807200004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC(OC)=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YEVQOPOKMKTXMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2,3-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.92000000000002 Ų | RDKit |
| LogP | 0.04939999999999961 | RDKit |
| Molar Refractivity | 57.87850000000002 | RDKit |
