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Molecule
4-Amino-3-Nitrobenzenesulfonic Acid
CAS: 616-84-2 · C6H6N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-84-2
- Molecular Formula
- C6H6N2O5S
- Molecular Mass
- 218.19 g/mol
Identifiers
CAS Registry Number
616-84-2
SMILES
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChI Key
VZLLZDZTQPBHAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)
Names and Synonyms
- 4-Amino-3-Nitrobenzenesulfonic Acid Synonym
- NSC 638700 Synonym
- NSC 39866 Synonym
- NSC 51813 Synonym
- Benzenesulfonic acid, 4-amino-3-nitro- Synonym
- Sulfanilic acid, 3-nitro- Synonym
- 4-Amino-3-nitrobenzenesulfonic acid Synonym
- 2-Nitroaniline-4-sulfonic acid Synonym
- 1-Amino-6-nitrobenzene-4-sulphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.19 g/mol | CAS Common Chemistry |
| 218.183 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VZLLZDZTQPBHAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 4-Amino-3-nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.53 Ų | RDKit |
| LogP | 0.4237 | RDKit |
| Molar Refractivity | 47.32339999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.999742292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 218.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O5S.
