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4-Amino-6-(Trifluoromethyl)-1,3-Benzenedisulfonamide
CAS: 654-62-6 | C7H8F3N3O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
654-62-6
Molecular Formula:
C7H8F3N3O4S2
Molecular Mass:
319.29 g/mol
Names and Synonyms:
4-Amino-6-(Trifluoromethyl)-1,3-Benzenedisulfonamide
1,3-Benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-
Toluene-2,4-disulfonamide, 5-amino-α,α,α-trifluoro-
4-Amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide
5-Trifluoromethyl-2,4-disulfamoylaniline
2,4-Disulfamoyl-5-trifluoromethylaniline
NSC 44625
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChI:
InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)
Key Properties
Melting Point
239.5-241.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.29 g/mol | CAS Common Chemistry |
| 319.28600000000006 g/mol | RDKit | |
| 318.990832396 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1C=C(C(=CC1N)C(F)(F)F)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=KRVABEGPNKGLOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239.5-241.5 °C | CAS Common Chemistry |
| Name | 4-Amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.34 Ų | RDKit |
| LogP | -0.4175999999999997 | RDKit |
| Molar Refractivity | 58.6028 | RDKit |
