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Molecule
Flusulfamide
CAS: 106917-52-6 · C13H7Cl2F3N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106917-52-6
- Molecular Formula
- C13H7Cl2F3N2O4S
- Molecular Mass
- 415.18 g/mol
Identifiers
CAS Registry Number
106917-52-6
SMILES
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
InChI Key
GNVDAZSPJWCIQZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H
Names and Synonyms
- Flusulfamide Common Name
- Benzenesulfonamide, 4-chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)- Synonym
- 4-Chloro-N-(2-chloro-4-nitrophenyl)-3-(trifluoromethyl)benzenesulfonamide Synonym
- MTF 651 Synonym
- Flusulfamide Synonym
- 3-Trifluoromethyl-4-chlorobenzenesulfone-2-chloro-4-nitroanilide Synonym
- Scablock Synonym
- NEBIJIN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.18 g/mol | CAS Common Chemistry |
| 415.17600000000004 g/mol | RDKit | |
| 415.176 g/mol | RDKit | |
| 415.163 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(NS(=O)(=O)C2=CC=C(Cl)C(=C2)C(F)(F)F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H7Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6,19H | CAS Common Chemistry |
| InChI Key | InChIKey=GNVDAZSPJWCIQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | Flusulfamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.31 Ų | RDKit |
| LogP | 4.721200000000001 | RDKit |
| 4.7212 | RDKit | |
| Molar Refractivity | 85.3689 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 413.94556772400006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 415.18 g/mol. Edit any field — others recompute live.
