Back to Search
Molecule
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
Identifiers
CAS Registry Number
62758-12-7
SMILES
CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1.[Na]
InChI Key
KEFGAXCAAQPJJK-UHFFFAOYSA-N
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);
Names and Synonyms
- Benzenesulfonic Acid, 4-[2-[4-(Diethylamino)Phenyl]Diazenyl]-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 4-[2-[4-(diethylamino)phenyl]diazenyl]-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 4-[[4-(diethylamino)phenyl]azo]-, sodium salt Synonym
- Benzenesulfonic acid, p-[[p-(diethylamino)phenyl]azo]-, sodium salt Synonym
- Sodium 4-[[4-(diethylamino)phenyl]azo]benzenesulfonate Synonym
- Ethyl orange sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.40 g/mol | CAS Common Chemistry |
| 356.403 g/mol | RDKit | |
| 357.404 g/mol | chempirical lib | |
| 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 |
| 3.8141 | RDKit | |
| Molar Refractivity | 96.18960000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 356.104481748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 356.40 g/mol. Edit any field — others recompute live.
