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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
Names and Synonyms:
Flumetsulam
[1,2,4]Triazolo[1,5-a]pyrimidine-2-sulfonamide, N-(2,6-difluorophenyl)-5-methyl-
N-(2,6-Difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide
Flumetsulam
DE 498
XRD 498
Broadstrike
Python
Python (pesticide)
Scorpion (pesticide)
Scorpion
Identifiers:
SMILES:
Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
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
Key Properties
Melting Point
252 °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 | 325.30 g/mol | CAS Common Chemistry |
| 325.30000000000007 g/mol | RDKit | |
| 325.0445019680001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.25000000000001 Ų | RDKit |
| LogP | 1.5117199999999997 | RDKit |
| Molar Refractivity | 72.6855 | RDKit |
