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Molecule
1,4-Benzenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1)
CAS: 24605-36-5 · C6H7NNaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24605-36-5
- Molecular Formula
- C6H7NNaO6S2
- Molecular Mass
- 276.25 g/mol
Identifiers
CAS Registry Number
24605-36-5
SMILES
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.[Na]
InChI Key
BAHMPEMONSMYRQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO6S2.Na/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
- 1,4-Benzenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1) Synonym
- 1,4-Benzenedisulfonic acid, 2-amino-, sodium salt (1:1) Synonym
- p-Benzenedisulfonic acid, 2-amino-, monosodium salt Synonym
- 1,4-Benzenedisulfonic acid, 2-amino-, monosodium salt Synonym
- 2-Aminobenzene-1,4-sulfonic acid monosodium salt Synonym
- 2-Aminobenzene-1,4-disulfonic acid monosodium salt Synonym
- Monosodium aniline-2,5-disulfonate Synonym
- 2,5-Disulfoaniline monosodium salt Synonym
- Aniline-2,5-disulfonic acid monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.25 g/mol | CAS Common Chemistry |
| 276.247 g/mol | RDKit | |
| 277.241 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(C(N)=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO6S2.Na/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=BAHMPEMONSMYRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenedisulfonic acid, 2-amino-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | -0.6185999999999996 | RDKit |
| -0.6186 | RDKit | |
| Molar Refractivity | 56.2376 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.96124822400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 276.25 g/mol. Edit any field — others recompute live.
