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Molecule
Fenaminosulf
CAS: 140-56-7 · C8H11N3NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-56-7
- Molecular Formula
- C8H11N3NaO3S
- Molecular Mass
- 252.25 g/mol
Identifiers
CAS Registry Number
140-56-7
SMILES
CN(C)c1ccc(N=NS(=O)(=O)O)cc1.[Na]
InChI Key
NTXLWYYVHJCTBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);
Names and Synonyms
- Fenaminosulf Synonym
- Diazenesulfonic acid, 2-[4-(dimethylamino)phenyl]-, sodium salt (1:1) Synonym
- Benzenediazosulfonic acid, p-(dimethylamino)-, sodium salt Synonym
- Diazenesulfonic acid, [4-(dimethylamino)phenyl]-, sodium salt Synonym
- Bayer 22555 Synonym
- Dexon Synonym
- Dexoxon Synonym
- p-Diazodimethylaniline sodium sulfonate Synonym
- p-(Dimethylamino)benzenediazosulfonic acid sodium salt Synonym
- Sodium p-(dimethylamino)benzenediazosulfonate Synonym
- BAY 22555 Synonym
- Deksonal Synonym
- Sodium 4-(dimethylamino)benzenediazosulfonate Synonym
- Bayer 5072 Synonym
- BAY 5072 Synonym
- Dexon 70 Synonym
- Fenaminosulf Synonym
- Dexon (pesticide) Synonym
- DAPA (pesticide) Synonym
- DAPA Synonym
- Lesan Synonym
- Sodium [4-(dimethylamino)phenyl]diazenesulfonate Synonym
- sodium (E)-[4-(dimethylamino)phenyl]diazenesulfonate Synonym
- sodium 4-dimethylaminobenzenediazosulphonate Synonym
- 4-Dimethylaminobenzendiasulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.25 g/mol | CAS Common Chemistry |
| 252.251 g/mol | RDKit | |
| 253.252 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)N=NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=NTXLWYYVHJCTBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenaminosulf | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.33 Ų | RDKit |
| LogP | 1.2583 | RDKit |
| Molar Refractivity | 62.58760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 252.041881492 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
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MW = 252.25 g/mol. Edit any field — others recompute live.
