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Disodium 2,6-Naphthalenedisulfonate
CAS: 1655-45-4 | C10H8Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1655-45-4
Molecular Formula:
C10H8Na2O6S2
Molecular Mass:
334.28 g/mol
Names and Synonyms:
Disodium 2,6-Naphthalenedisulfonate
2,6-Naphthalenedisulfonic acid, sodium salt (1:2)
2,6-Naphthalenedisulfonic acid, disodium salt
Disodium 2,6-naphthalenedisulfonate
Sodium naphthalene-2,6-disulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2cc(S(=O)(=O)O)ccc2c1.[Na].[Na]
InChI:
InChI=1S/C10H8O6S2.2Na/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;;/h1-6H,(H,11,12,13)(H,14,15,16);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.28 g/mol | CAS Common Chemistry |
| 334.28200000000004 g/mol | RDKit | |
| 333.95576853600005 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2.2Na/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;;/h1-6H,(H,11,12,13)(H,14,15,16);; | CAS Common Chemistry |
| InChI Key | InChIKey=IBIDRGYZQLRDPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium 2,6-naphthalenedisulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 0.5716000000000001 | RDKit |
| Molar Refractivity | 75.08520000000004 | RDKit |
