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2-Naphthalenesulfonic Acid, 4,6-Dihydroxy-, Sodium Salt (1:1)
CAS: 83732-66-5 | C10H8NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83732-66-5
Molecular Formula:
C10H8NaO5S
Molecular Mass:
263.23 g/mol
Names and Synonyms:
2-Naphthalenesulfonic Acid, 4,6-Dihydroxy-, Sodium Salt (1:1)
2-Naphthalenesulfonic acid, 4,6-dihydroxy-, sodium salt (1:1)
2-Naphthalenesulfonic acid, 4,6-dihydroxy-, monosodium salt
Identifiers:
SMILES:
O=S(=O)(O)c1cc(O)c2cc(O)ccc2c1.[Na]
InChI:
InChI=1S/C10H8O5S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,11-12H,(H,13,14,15);
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 | 263.23 g/mol | CAS Common Chemistry |
| 263.226 g/mol | RDKit | |
| 262.99901363600003 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(O)=C2C=C(O)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O5S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,11-12H,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=BXLXDVCIYPQMQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid, 4,6-dihydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| LogP | 1.1169 | RDKit |
| Molar Refractivity | 62.84620000000002 | RDKit |
