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Molecule
6-Amino-1,3-Naphthalenedisulfonic Acid
CAS: 118-33-2 · C10H9NO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-33-2
- Molecular Formula
- C10H9NO6S2
- Molecular Mass
- 303.32 g/mol
Identifiers
CAS Registry Number
118-33-2
SMILES
Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChI Key
KZCSUEYBKAPKNH-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
Names and Synonyms
- 6-Amino-1,3-Naphthalenedisulfonic Acid Synonym
- 1,3-Naphthalenedisulfonic acid, 6-amino- Synonym
- 6-Amino-1,3-naphthalenedisulfonic acid Synonym
- Amino-I acid Synonym
- β-Naphthylamine-5,7-disulfonic acid Synonym
- 2-Naphthylamine-5,7-disulfonic acid Synonym
- Amino-J acid Synonym
- 2-Amino-5,7-naphthalenedisulfonic acid Synonym
- NSC 4157 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.32 g/mol | CAS Common Chemistry |
| 303.317 g/mol | RDKit | |
| 303.303 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C2C=C(N)C=CC2=C(C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KZCSUEYBKAPKNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-1,3-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 | 67.98960000000002 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.
