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Molecule
Sulfentrazone
CAS: 122836-35-5 · C11H10Cl2F2N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122836-35-5
- Molecular Formula
- C11H10Cl2F2N4O3S
- Molecular Mass
- 387.20 g/mol
Identifiers
CAS Registry Number
122836-35-5
SMILES
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChI Key
OORLZFUTLGXMEF-UHFFFAOYSA-N
InChI
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
Names and Synonyms
- Sulfentrazone Synonym
- Methanesulfonamide, N-[2,4-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]- Synonym
- N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide Synonym
- F 6285 Synonym
- Sulfentrazone Synonym
- Authority Synonym
- Authority 75DF Synonym
- Capaz Synonym
- Boral Synonym
- Blanket Synonym
- Spartan Synonym
- Dismiss Synonym
- 2′,4′-Dichloro-5′-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulfonanilide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.20 g/mol | CAS Common Chemistry |
| 387.19500000000005 g/mol | RDKit | |
| 387.195 g/mol | RDKit | |
| 387.182 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfentrazone | CAS Common Chemistry |
| Canonical SMILES | O=C1N(N=C(N1C(F)F)C)C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OORLZFUTLGXMEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | Sulfentrazone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.99000000000001 Ų | RDKit |
| 85.99 Ų | RDKit | |
| LogP | 2.41582 | RDKit |
| 2.4158 | RDKit | |
| 2.38 | chempirical lib | |
| Molar Refractivity | 82.30050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 385.98187298 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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.
External Resources
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MW = 387.20 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
