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Molecule
1-Naphthalenesulfonic Acid, 5-Hydroxy-, Sodium Salt (1:1)
CAS: 5419-77-2 · C10H8NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5419-77-2
- Molecular Formula
- C10H8NaO4S
- Molecular Mass
- 247.23 g/mol
Identifiers
CAS Registry Number
5419-77-2
SMILES
O=S(=O)(O)c1cccc2c(O)cccc12.[Na]
InChI Key
WRJOKHJBVSLGFW-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4S.Na/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6,11H,(H,12,13,14);
Names and Synonyms
- 1-Naphthalenesulfonic Acid, 5-Hydroxy-, Sodium Salt (1:1) Systematic Name
- 1-Naphthalenesulfonic acid, 5-hydroxy-, sodium salt (1:1) Synonym
- 1-Naphthalenesulfonic acid, 5-hydroxy-, monosodium salt Synonym
- 1-Naphthol-5-sodium sulfonate Synonym
- 1-Naphthol-5-sulfonic acid sodium salt Synonym
- Sodium 5-hydroxy-1-naphthalenesulfonate Synonym
- Sodium 1-naphthol-5-sulfonate Synonym
- Sodium 5-hydroxynaphthalenesulfonate 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)C=1C=CC=C2C(O)=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S.Na/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6,11H,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=WRJOKHJBVSLGFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 5-hydroxy-, sodium salt (1:1) | 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 | 61.18140000000002 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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200 ppm
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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.
