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Molecule
2-Naphthol-6-Sulfonic Acid
CAS: 93-01-6 · C10H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-01-6
- Molecular Formula
- C10H8O4S
- Molecular Mass
- 224.24 g/mol
Identifiers
CAS Registry Number
93-01-6
SMILES
O=S(=O)(O)c1ccc2cc(O)ccc2c1
InChI Key
VVPHSMHEYVOVLH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4S/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
- 2-Naphthol-6-Sulfonic Acid Synonym
- 2-Naphthalenesulfonic acid, 6-hydroxy- Synonym
- 6-Hydroxy-2-naphthalenesulfonic acid Synonym
- β-Naphtholsulfonic acid S Synonym
- β-Naphthol-6-sulfonic acid Synonym
- 2-Naphthol-6-sulfonic acid Synonym
- Schaeffer's acid Synonym
- Schaeffer's β-acid Synonym
- Schaeffer's β-naphtholsulfonic acid Synonym
- 2-Hydroxy-6-naphthalenesulfonic acid Synonym
- Schaffer's acid Synonym
- NSC 5871 Synonym
- 2-Hydroxy-naphthalene-6-sulphonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.24 g/mol | CAS Common Chemistry |
| 224.237 g/mol | RDKit | |
| 224.23 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C2C=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S/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=VVPHSMHEYVOVLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | 2-Naphthol-6-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.7921 | RDKit |
| Molar Refractivity | 55.42740000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.014329736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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20
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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 = 224.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4S.
