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Molecule
3-Amino-4-Hydroxy-5-Nitrobenzenesulfonic Acid
CAS: 96-93-5 · C6H6N2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-93-5
- Molecular Formula
- C6H6N2O6S
- Molecular Mass
- 234.19 g/mol
Identifiers
CAS Registry Number
96-93-5
SMILES
Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChI Key
RHPXYZMDLOJTFF-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Amino-4-Hydroxy-5-Nitrobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-amino-4-hydroxy-5-nitro- Synonym
- Metanilic acid, 4-hydroxy-5-nitro- Synonym
- 1-Phenol-4-sulfonic acid, 2-amino-6-nitro- Synonym
- 3-Amino-4-hydroxy-5-nitrobenzenesulfonic acid Synonym
- 2-Amino-6-nitro-1-phenol-4-sulfonic acid Synonym
- 4-Hydroxy-5-nitrometanilic acid Synonym
- 6-Nitro-2-aminophenol-4-sulfonic acid Synonym
- 3-Amino-5-nitro-4-hydroxybenzenesulfonic acid Synonym
- 2-Amino-6-nitrophenol-4-sulfonic acid Synonym
- 2-Hydroxy-3-nitro-5-sulfoaniline Synonym
- 2-Amino-6-nitro-4-sulfophenol Synonym
- 1-Amino-2-hydroxy-3-nitro-5-benzenesulfonic acid Synonym
- 3-Amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.19 g/mol | CAS Common Chemistry |
| 234.189 g/mol | RDKit | |
| 234.182 g/mol | chempirical lib | |
| 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 |
| 0.1293 | RDKit | |
| Molar Refractivity | 48.9882 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.994656912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
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MW = 234.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O6S.
