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2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-, Sodium Salt (1:2)
CAS: 20349-39-7 | C10H8Na2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20349-39-7
Molecular Formula:
C10H8Na2O7S2
Molecular Mass:
350.28 g/mol
Names and Synonyms:
2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-, Sodium Salt (1:2)
2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2)
2,7-Naphthalenedisulfonic acid, 4-hydroxy-, disodium salt
4-Hydroxy-2,7-naphthalenedisulfonic acid disodium salt
Disodium 1-hydroxy-3,6-naphthalenedisulfonate
Disodium 4-hydroxy-2,7-naphthalenedisulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI:
InChI=1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;
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 | 350.28 g/mol | CAS Common Chemistry |
| 350.281 g/mol | RDKit | |
| 349.950683156 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);; | CAS Common Chemistry |
| InChI Key | InChIKey=VMCCJZMDNVPYDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 0.27720000000000017 | RDKit |
| Molar Refractivity | 76.75000000000003 | RDKit |
