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2-Naphthol-6-Sulfonic Acid
CAS: 93-01-6 | C10H8O4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
93-01-6
Molecular Formula:
C10H8O4S
Molecular Mass:
224.24 g/mol
Names and Synonyms:
2-Naphthol-6-Sulfonic Acid
2-Naphthalenesulfonic acid, 6-hydroxy-
6-Hydroxy-2-naphthalenesulfonic acid
β-Naphtholsulfonic acid S
β-Naphthol-6-sulfonic acid
2-Naphthol-6-sulfonic acid
Schaeffer's acid
Schaeffer's β-acid
Schaeffer's β-naphtholsulfonic acid
2-Hydroxy-6-naphthalenesulfonic acid
Schaffer's acid
NSC 5871
2-Hydroxy-naphthalene-6-sulphonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2cc(O)ccc2c1
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)
Key Properties
Melting Point
125 °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 | 224.24 g/mol | CAS Common Chemistry |
| 224.237 g/mol | RDKit | |
| 224.014329736 g/mol | RDKit | |
| 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 |
| LogP | 1.7921 | RDKit |
| Molar Refractivity | 55.42740000000003 | RDKit |
