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Sodium 3,5-Dichloro-2-Hydroxybenzenesulfonate
CAS: 54970-72-8 | C6H4Cl2NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54970-72-8
Molecular Formula:
C6H4Cl2NaO4S
Molecular Mass:
266.06 g/mol
Names and Synonyms:
Sodium 3,5-Dichloro-2-Hydroxybenzenesulfonate
Benzenesulfonic acid, 3,5-dichloro-2-hydroxy-, sodium salt (1:1)
Benzenesulfonic acid, 3,5-dichloro-2-hydroxy-, monosodium salt
1-Phenol-2-sulfonic acid, 4,6-dichloro-, sodium salt
Sodium 3,5-dichloro-2-hydroxybenzenesulfonate
Sodium 2-hydroxy-3,5-dichlorobenzenesulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1cc(Cl)cc(Cl)c1O.[Na]
InChI:
InChI=1S/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);
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 | 266.06 g/mol | CAS Common Chemistry |
| 266.05699999999996 g/mol | RDKit | |
| 264.910504248 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(Cl)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=VCILYNOSKHDKEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 3,5-dichloro-2-hydroxybenzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 1.5649 | RDKit |
| Molar Refractivity | 53.69540000000001 | RDKit |
