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Molecule
Flumetsulam
CAS: 98967-40-9 · C12H9F2N5O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98967-40-9
- Molecular Formula
- C12H9F2N5O2S
- Molecular Mass
- 325.30 g/mol
Identifiers
CAS Registry Number
98967-40-9
SMILES
Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
InChI Key
RXCPQSJAVKGONC-UHFFFAOYSA-N
InChI
InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3
Names and Synonyms
- Flumetsulam Common Name
- [1,2,4]Triazolo[1,5-a]pyrimidine-2-sulfonamide, N-(2,6-difluorophenyl)-5-methyl- Synonym
- N-(2,6-Difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide Synonym
- Flumetsulam Synonym
- DE 498 Synonym
- XRD 498 Synonym
- Broadstrike Synonym
- Python Synonym
- Python (pesticide) Synonym
- Scorpion (pesticide) Synonym
- Scorpion Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.30 g/mol | CAS Common Chemistry |
| 325.30000000000007 g/mol | RDKit | |
| 325.3 g/mol | RDKit | |
| 326.301 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C(F)=CC=CC1F)C=2N=C3N=C(C=CN3N2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXCPQSJAVKGONC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C | CAS Common Chemistry |
| Name | Flumetsulam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.25000000000001 Ų | RDKit |
| 89.25 Ų | RDKit | |
| LogP | 1.5117199999999997 | RDKit |
| 1.5117 | RDKit | |
| Molar Refractivity | 72.6855 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 325.0445019680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 325.30 g/mol. Edit any field — others recompute live.
