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2-Aminophenol-4,6-Disulfonic Acid
CAS: 120-98-9 | C6H7NO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-98-9
Molecular Formula:
C6H7NO7S2
Molecular Mass:
269.26 g/mol
Names and Synonyms:
2-Aminophenol-4,6-Disulfonic Acid
1,3-Benzenedisulfonic acid, 5-amino-4-hydroxy-
m-Benzenedisulfonic acid, 5-amino-4-hydroxy-
1-Phenol-2,4-disulfonic acid, 6-amino-
5-Amino-4-hydroxy-1,3-benzenedisulfonic acid
5-Amino-4-hydroxy-m-benzenedisulfonic acid
6-Amino-1-phenol-2,4-disulfonic acid
2-Aminophenol-4,6-disulfonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChI:
InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)
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 | 269.26 g/mol | CAS Common Chemistry |
| 269.256 g/mol | RDKit | |
| 268.96639356400004 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=C(O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HTYRTGGIOAMLRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Aminophenol-4,6-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 154.98999999999998 Ų | RDKit |
| LogP | -0.5322 | RDKit |
| Molar Refractivity | 52.1484 | RDKit |
