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Molecule
2-Amino-1,5-Naphthalenedisulfonic Acid
CAS: 117-62-4 · C10H9NO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-62-4
- Molecular Formula
- C10H9NO6S2
- Molecular Mass
- 303.32 g/mol
Identifiers
CAS Registry Number
117-62-4
SMILES
Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChI Key
YAIKCRUPEVOINQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
Names and Synonyms
- 2-Amino-1,5-Naphthalenedisulfonic Acid Systematic Name
- 1,5-Naphthalenedisulfonic acid, 2-amino- Synonym
- 2-Amino-1,5-naphthalenedisulfonic acid Synonym
- 2-Naphthylamine-1,5-disulfonic acid Synonym
- NSC 60279 Synonym
- 6-Aminonaphthalene-1,5-disulfonic acid Synonym
- Sulfotobias acid 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=CC=2C1=CC=C(N)C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2/c11-8-5-4-6-7(10(8)19(15,16)17)2-1-3-9(6)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YAIKCRUPEVOINQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1,5-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 | 0.9154000000000002 | RDKit |
| 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 | 302.98712900799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 303.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO6S2.
