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Molecule
8-Amino-1,6-Naphthalenedisulfonic Acid
CAS: 129-91-9 · C10H9NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129-91-9
- Molecular Formula
- C10H9NO6S2
- Molecular Mass
- 303.32 g/mol
Identifiers
CAS Registry Number
129-91-9
SMILES
Nc1cc(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12
InChI Key
YDEOXZHCPCPPJG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
Names and Synonyms
- 8-Amino-1,6-Naphthalenedisulfonic Acid Synonym
- 1,6-Naphthalenedisulfonic acid, 8-amino- Synonym
- 8-Amino-1,6-naphthalenedisulfonic acid Synonym
- Aminoepsilon acid Synonym
- 1-Naphthylamine-3,8-disulfonic acid Synonym
- 1-Amino-3,8-disulfonaphthalene Synonym
- Epsilon acid Synonym
- 3,8-Disulfo-1-naphthylamine Synonym
- 1-Amino-3,8-naphthalenedisulfonic acid Synonym
- NSC 5524 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.32 g/mol | CAS Common Chemistry |
| 303.31700000000006 g/mol | RDKit | |
| 303.317 g/mol | RDKit | |
| 303.303 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=C2C(C=CC=C2S(=O)(=O)O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YDEOXZHCPCPPJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8-Amino-1,6-naphthalenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | 0.9154 | RDKit |
| 0.98 | chempirical lib | |
| Molar Refractivity | 67.98960000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.987129008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 303.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO6S2.
