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Molecule
1-Naphthol-8-Sulfonic Acid
CAS: 117-22-6 · C10H8O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-22-6
- Molecular Formula
- C10H8O4S
- Molecular Mass
- 224.24 g/mol
Identifiers
CAS Registry Number
117-22-6
SMILES
O=S(=O)(O)c1cccc2cccc(O)c12
InChI Key
ZPLBZGGKAUXTRT-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14)
Names and Synonyms
- 1-Naphthol-8-Sulfonic Acid Systematic Name
- 1-Naphthalenesulfonic acid, 8-hydroxy- Synonym
- 8-Hydroxy-1-naphthalenesulfonic acid Synonym
- Naphtholmonosulfonic acid S Synonym
- α-Naphthol-8-sulfonic acid Synonym
- 1-Naphthol-8-sulfonic acid Synonym
- 1-Hydroxynaphthalene-8-sulfonic acid Synonym
- NSC 8626 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=CC=2C=CC=C(O)C21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O4S/c11-8-5-1-3-7-4-2-6-9(10(7)8)15(12,13)14/h1-6,11H,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZPLBZGGKAUXTRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthol-8-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 | 55.42740000000002 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...
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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 = 224.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O4S.
