Back to Search
Florasulam
CAS: 145701-23-1 | C12H8F3N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145701-23-1
Molecular Formula:
C12H8F3N5O3S
Molecular Mass:
359.29 g/mol
Names and Synonyms:
Florasulam
[1,2,4]Triazolo[1,5-c]pyrimidine-2-sulfonamide, N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-
N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
Florasulam
Primus
Kantor
Primus SC
PrePass XC
Identifiers:
SMILES:
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12
InChI:
InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
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 | 359.29 g/mol | CAS Common Chemistry |
| 359.28900000000004 g/mol | RDKit | |
| 359.0299947760001 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC=1C(F)=CC=CC1F)C=2N=C3C(F)=CN=C(OC)N3N2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZXATCCPQKOEIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Florasulam | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.48 Ų | RDKit |
| LogP | 1.3509999999999995 | RDKit |
| Molar Refractivity | 74.45850000000002 | RDKit |
