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3-Amino-4-Hydroxy-5-Nitrobenzenesulfonic Acid
CAS: 96-93-5 | C6H6N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-93-5
Molecular Formula:
C6H6N2O6S
Molecular Mass:
234.19 g/mol
Names and Synonyms:
3-Amino-4-Hydroxy-5-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 3-amino-4-hydroxy-5-nitro-
Metanilic acid, 4-hydroxy-5-nitro-
1-Phenol-4-sulfonic acid, 2-amino-6-nitro-
3-Amino-4-hydroxy-5-nitrobenzenesulfonic acid
2-Amino-6-nitro-1-phenol-4-sulfonic acid
4-Hydroxy-5-nitrometanilic acid
6-Nitro-2-aminophenol-4-sulfonic acid
3-Amino-5-nitro-4-hydroxybenzenesulfonic acid
2-Amino-6-nitrophenol-4-sulfonic acid
2-Hydroxy-3-nitro-5-sulfoaniline
2-Amino-6-nitro-4-sulfophenol
1-Amino-2-hydroxy-3-nitro-5-benzenesulfonic acid
3-Amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(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 | 234.19 g/mol | CAS Common Chemistry |
| 234.189 g/mol | RDKit | |
| 233.994656912 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(N)=C1O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RHPXYZMDLOJTFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-hydroxy-5-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 143.76 Ų | RDKit |
| LogP | 0.12929999999999975 | RDKit |
| Molar Refractivity | 48.9882 | RDKit |
