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Molecule
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
Identifiers
CAS Registry Number
19044-88-3
SMILES
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChI Key
UNAHYJYOSSSJHH-UHFFFAOYSA-N
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)
Names and Synonyms
- Oryzalin Common Name
- Benzenesulfonamide, 4-(dipropylamino)-3,5-dinitro- Synonym
- Sulfanilamide, 3,5-dinitro-N4,N4-dipropyl- Synonym
- 4-(Dipropylamino)-3,5-dinitrobenzenesulfonamide Synonym
- Oryzalin Synonym
- Surflan Synonym
- EL 119 Synonym
- Ryzelan Synonym
- 3,5-Dinitro-N4,N4-dipropylsulfanilamide Synonym
- N4,N4-Dipropyl-3,5-dinitrosulfanilamide Synonym
- Rizelan Synonym
- Dirimal Synonym
- NSC 648479 Synonym
- Oryzalin 4 Pro Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.37 g/mol | CAS Common Chemistry |
| 346.36500000000007 g/mol | RDKit | |
| 346.365 g/mol | RDKit | |
| 346.358 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 346.094705296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 346.37 g/mol. Edit any field — others recompute live.
