Back to Search
Molecule
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
Identifiers
CAS Registry Number
654-62-6
SMILES
Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChI Key
KRVABEGPNKGLOT-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Amino-6-(Trifluoromethyl)-1,3-Benzenedisulfonamide Synonym
- 1,3-Benzenedisulfonamide, 4-amino-6-(trifluoromethyl)- Synonym
- Toluene-2,4-disulfonamide, 5-amino-α,α,α-trifluoro- Synonym
- 4-Amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide Synonym
- 5-Trifluoromethyl-2,4-disulfamoylaniline Synonym
- 2,4-Disulfamoyl-5-trifluoromethylaniline Synonym
- NSC 44625 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.29 g/mol | CAS Common Chemistry |
| 319.28600000000006 g/mol | RDKit | |
| 319.286 g/mol | RDKit | |
| 319.272 g/mol | chempirical lib | |
| 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 |
| -0.4176 | RDKit | |
| Molar Refractivity | 58.6028 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 318.990832396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 319.29 g/mol. Edit any field — others recompute live.
