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Benzenesulfonic Acid, 4-[2-[4-(Diethylamino)Phenyl]Diazenyl]-, Sodium Salt (1:1)
CAS: 62758-12-7 | C16H19N3NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62758-12-7
Molecular Formula:
C16H19N3NaO3S
Molecular Mass:
356.40 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 4-[2-[4-(Diethylamino)Phenyl]Diazenyl]-, Sodium Salt (1:1)
Benzenesulfonic acid, 4-[2-[4-(diethylamino)phenyl]diazenyl]-, sodium salt (1:1)
Benzenesulfonic acid, 4-[[4-(diethylamino)phenyl]azo]-, sodium salt
Benzenesulfonic acid, p-[[p-(diethylamino)phenyl]azo]-, sodium salt
Sodium 4-[[4-(diethylamino)phenyl]azo]benzenesulfonate
Ethyl orange sodium salt
Identifiers:
SMILES:
CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1.[Na]
InChI:
InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22);
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 | 356.40 g/mol | CAS Common Chemistry |
| 356.403 g/mol | RDKit | |
| 356.104481748 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(C=C2)N(CC)CC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H19N3O3S.Na/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)23(20,21)22;/h5-12H,3-4H2,1-2H3,(H,20,21,22); | CAS Common Chemistry |
| InChI Key | InChIKey=KEFGAXCAAQPJJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-[2-[4-(diethylamino)phenyl]diazenyl]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.33 Ų | RDKit |
| LogP | 3.8141000000000025 | RDKit |
| Molar Refractivity | 96.18960000000006 | RDKit |
