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5-Amino-2-Methoxybenzenesulfonic Acid
CAS: 6470-17-3 | C7H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6470-17-3
Molecular Formula:
C7H9NO4S
Molecular Mass:
203.22 g/mol
Names and Synonyms:
5-Amino-2-Methoxybenzenesulfonic Acid
Benzenesulfonic acid, 5-amino-2-methoxy-
Metanilic acid, 6-methoxy-
5-Amino-2-methoxybenzenesulfonic acid
1-Amino-4-methoxy-3-benzenesulfonic acid
3-Amino-6-methoxybenzenesulfonic acid
p-Anisidine-3-sulfonic acid
6-Methoxymetanilic acid
NSC 7546
4-Methoxyaniline-3-sulfonic acid
1-Amino-4-methoxybenzene-3-sulphonic acid
Identifiers:
SMILES:
COc1ccc(N)cc1S(=O)(=O)O
InChI:
InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
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 | 203.22 g/mol | CAS Common Chemistry |
| 203.219 g/mol | RDKit | |
| 203.025228768 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JXZGTFLJFKLVAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-methoxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.62 Ų | RDKit |
| LogP | 0.5241 | RDKit |
| Molar Refractivity | 47.22100000000001 | RDKit |
