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1-Naphthol-8-Sulfonic Acid
CAS: 117-22-6 | C10H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-22-6
Molecular Formula:
C10H8O4S
Molecular Mass:
224.24 g/mol
Names and Synonyms:
1-Naphthol-8-Sulfonic Acid
1-Naphthalenesulfonic acid, 8-hydroxy-
8-Hydroxy-1-naphthalenesulfonic acid
Naphtholmonosulfonic acid S
α-Naphthol-8-sulfonic acid
1-Naphthol-8-sulfonic acid
1-Hydroxynaphthalene-8-sulfonic acid
NSC 8626
Identifiers:
SMILES:
O=S(=O)(O)c1cccc2cccc(O)c12
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)
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=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 |
| LogP | 1.7921 | RDKit |
| Molar Refractivity | 55.42740000000002 | RDKit |
