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1-Naphthalenesulfonic Acid, 5-Hydroxy-, Sodium Salt (1:1)
CAS: 5419-77-2 | C10H8NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5419-77-2
Molecular Formula:
C10H8NaO4S
Molecular Mass:
247.23 g/mol
Names and Synonyms:
1-Naphthalenesulfonic Acid, 5-Hydroxy-, Sodium Salt (1:1)
1-Naphthalenesulfonic acid, 5-hydroxy-, sodium salt (1:1)
1-Naphthalenesulfonic acid, 5-hydroxy-, monosodium salt
1-Naphthol-5-sodium sulfonate
1-Naphthol-5-sulfonic acid sodium salt
Sodium 5-hydroxy-1-naphthalenesulfonate
Sodium 1-naphthol-5-sulfonate
Sodium 5-hydroxynaphthalenesulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1cccc2c(O)cccc12.[Na]
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);
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 | 247.23 g/mol | CAS Common Chemistry |
| 247.227 g/mol | RDKit | |
| 247.004099016 g/mol | RDKit | |
| 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 |
| LogP | 1.4113 | RDKit |
| Molar Refractivity | 61.18140000000002 | RDKit |
