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Sodium 2-Naphthalenesulfonate
CAS: 532-02-5 | C10H8NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-02-5
Molecular Formula:
C10H8NaO3S
Molecular Mass:
231.23 g/mol
Names and Synonyms:
Sodium 2-Naphthalenesulfonate
2-Naphthalenesulfonic acid, sodium salt (1:1)
2-Naphthalenesulfonic acid, sodium salt
β-Naphthalenesulfonic acid sodium salt
Sodium β-naphthalenesulfonate
Sodium naphthalene-6-sulfonate
Sodium naphthalene-2-sulphonate
Sodium 2-naphthalenesulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2ccccc2c1.[Na]
InChI:
InChI=1S/C10H8O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13);
Key Properties
Melting Point
172-173 °C
CAS Common Chemistry
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 | 231.23 g/mol | CAS Common Chemistry |
| 231.228 g/mol | RDKit | |
| 231.009184396 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=ULODLFDKFVIYFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | Sodium 2-naphthalenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.7057 | RDKit |
| Molar Refractivity | 59.51660000000002 | RDKit |
