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Molecule
Sodium 6-Hydroxy-2-Naphthalenesulfonate
CAS: 135-76-2 · C10H8NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135-76-2
- Molecular Formula
- C10H8NaO4S
- Molecular Mass
- 247.23 g/mol
Identifiers
CAS Registry Number
135-76-2
SMILES
O=S(=O)(O)c1ccc2cc(O)ccc2c1.[Na]
InChI Key
HCUZOWXNUINXQH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14);
Names and Synonyms
- Sodium 6-Hydroxy-2-Naphthalenesulfonate Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy-, sodium salt (1:1) Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy-, monosodium salt Synonym
- Schaeffer's salt Synonym
- Sodium β-naphthol-6-sulfonate Synonym
- 2-Naphthol-6-sodium sulfonate Synonym
- Schaeffer salt Synonym
- Sodium 2-naphthol-6-sulfonate Synonym
- 2-Naphthol-6-sulfonic acid sodium salt Synonym
- Sodium 6-hydroxy-2-naphthalenesulfonate Synonym
- 6-Sulfo-2-naphthol sodium salt Synonym
- 2-Hydroxy-6-naphthalenesulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.23 g/mol | CAS Common Chemistry |
| 247.227 g/mol | RDKit | |
| 248.228 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S.Na/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9;/h1-6,11H,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=HCUZOWXNUINXQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | Sodium 6-hydroxy-2-naphthalenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.4113 | RDKit |
| 1.44 | chempirical lib | |
| Molar Refractivity | 61.181400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.004099016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 247.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8NaO4S.
