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3-Amino-4-Hydroxybenzenesulfonic Acid
CAS: 98-37-3 | C6H7NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-37-3
Molecular Formula:
C6H7NO4S
Molecular Mass:
189.19 g/mol
Names and Synonyms:
3-Amino-4-Hydroxybenzenesulfonic Acid
Benzenesulfonic acid, 3-amino-4-hydroxy-
Metanilic acid, 4-hydroxy-
1-Phenol-4-sulfonic acid, 2-amino-
3-Amino-4-hydroxybenzenesulfonic acid
o-Aminophenol-p-sulfonic acid
2-Aminophenol-4-sulfonic acid
4-Hydroxy-3-aminobenzenesulfonic acid
1-Hydroxy-2-aminobenzene-4-sulfonic acid
2-Amino-1-phenol-4-sulfonic acid
2-Hydroxy-5-sulfoaniline
2-Amino-4-sulfophenol
1-Amino-2-hydroxy-5-benzenesulfonic acid
NSC 1491
3-Amino-4-hydroxybenzene-1-sulfonic acid
2-Amino-1-hydroxybenzene-4-sulphonic acid
3-Azaniumyl-4-hydroxybenzenesulfonate
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)ccc1O
InChI:
InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)
Key Properties
Melting Point
155-156 °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 | 189.19 g/mol | CAS Common Chemistry |
| 189.192 g/mol | RDKit | |
| 189.009578704 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ULUIMLJNTCECJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 3-Amino-4-hydroxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 0.22109999999999985 | RDKit |
| Molar Refractivity | 42.333800000000004 | RDKit |
