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2-Amino-5-Methoxybenzenesulfonic Acid
CAS: 13244-33-2 | C7H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13244-33-2
Molecular Formula:
C7H9NO4S
Molecular Mass:
203.22 g/mol
Names and Synonyms:
2-Amino-5-Methoxybenzenesulfonic Acid
Benzenesulfonic acid, 2-amino-5-methoxy-
2-Amino-5-methoxybenzenesulfonic acid
4-Aminoanisole-3-sulfonic acid
4-Methoxy-2-sulfoaniline
4-Amino-3-sulfoanisole
1-Amino-4-methoxybenzene-2-sulfonic acid
4-Methoxyaniline-2-sulfonic acid
4-Methoxy-1-aminobenzene-2-sulfonic acid
4-Anisidine-2-sulfonic acid
6-Amino-3-methoxybenzenesulfonic acid
2-Amino-5-methoxybenzene-1-sulfonic acid
Identifiers:
SMILES:
COc1ccc(N)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
Key Properties
Melting Point
>232 °C (decomp) @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
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(OC)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KZKGEEGADAWJFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >232 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Amino-5-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 |
