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Oryzalin
CAS: 19044-88-3 | C12H18N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19044-88-3
Molecular Formula:
C12H18N4O6S
Molecular Mass:
346.37 g/mol
Names and Synonyms:
Oryzalin
Benzenesulfonamide, 4-(dipropylamino)-3,5-dinitro-
Sulfanilamide, 3,5-dinitro-N4,N4-dipropyl-
4-(Dipropylamino)-3,5-dinitrobenzenesulfonamide
Oryzalin
Surflan
EL 119
Ryzelan
3,5-Dinitro-N4,N4-dipropylsulfanilamide
N4,N4-Dipropyl-3,5-dinitrosulfanilamide
Rizelan
Dirimal
NSC 648479
Oryzalin 4 Pro
Identifiers:
SMILES:
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChI:
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
Key Properties
Melting Point
137-138 °C
CAS Common Chemistry
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 | 346.37 g/mol | CAS Common Chemistry |
| 346.36500000000007 g/mol | RDKit | |
| 346.094705296 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1N(CCC)CCC)N(=O)=O)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=UNAHYJYOSSSJHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Oryzalin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 149.68 Ų | RDKit |
| LogP | 1.7768 | RDKit |
| Molar Refractivity | 83.91900000000004 | RDKit |
