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Molecule
2-Amino-1,4-Benzenedisulfonic Acid
CAS: 98-44-2 · C6H7NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-44-2
- Molecular Formula
- C6H7NO6S2
- Molecular Mass
- 253.26 g/mol
Identifiers
CAS Registry Number
98-44-2
SMILES
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChI Key
LDCCBULMAFILCT-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)
Names and Synonyms
- 2-Amino-1,4-Benzenedisulfonic Acid Systematic Name
- 1,4-Benzenedisulfonic acid, 2-amino- Synonym
- p-Benzenedisulfonic acid, 2-amino- Synonym
- 2-Amino-1,4-benzenedisulfonic acid Synonym
- 2-Amino-p-benzenedisulfonic acid Synonym
- 2-Amino-1,4-disulfobenzene Synonym
- Aniline-2,5-disulfonic acid Synonym
- 2,5-Disulfo-1-aminobenzene Synonym
- 2,5-Disulfoaniline Synonym
- 4-Sulfometanilic acid Synonym
- 1-Anilino-2,5-disulfonic acid Synonym
- 1-Amino-2,5-benzenedisulfonic acid Synonym
- 6-Aminobenzene-1,4-disulfonic acid Synonym
- NSC 5580 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.26 g/mol | CAS Common Chemistry |
| 253.257 g/mol | RDKit | |
| 253.243 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C(N)=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LDCCBULMAFILCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-199 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Amino-1,4-benzenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | -0.23779999999999984 | RDKit |
| -0.2378 | RDKit | |
| Molar Refractivity | 50.4836 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.971478944 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.
External Resources
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MW = 253.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO6S2.
