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Molecule
1,5-Naphthalenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1)
CAS: 19532-03-7 · C10H9NNaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19532-03-7
- Molecular Formula
- C10H9NNaO6S2
- Molecular Mass
- 326.31 g/mol
Identifiers
CAS Registry Number
19532-03-7
SMILES
Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.[Na]
InChI Key
OQZVIZNXFXDSCN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO6S2.Na/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
- 1,5-Naphthalenedisulfonic Acid, 2-Amino-, Sodium Salt (1:1) Systematic Name
- 1,5-Naphthalenedisulfonic acid, 2-amino-, sodium salt (1:1) Synonym
- 1,5-Naphthalenedisulfonic acid, 2-amino-, monosodium salt Synonym
- 2-Amino-1,5-naphthalenedisulfonic acid sodium salt Synonym
- 2-Amino-1,5-naphthalenedisulfonic acid monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.31 g/mol | CAS Common Chemistry |
| 326.3070000000001 g/mol | RDKit | |
| 326.307 g/mol | RDKit | |
| 327.301 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=CC=2C1=CC=C(N)C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2.Na/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=OQZVIZNXFXDSCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Naphthalenedisulfonic acid, 2-amino-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 0.5345999999999999 | RDKit |
| 0.5346 | RDKit | |
| Molar Refractivity | 73.74360000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 325.976898288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 326.31 g/mol. Edit any field — others recompute live.
