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2-(Methylsulfonyl)-4-(Trifluoromethyl)Benzoic Acid
CAS: 142994-06-7 | C9H7F3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142994-06-7
Molecular Formula:
C9H7F3O4S
Molecular Mass:
268.21 g/mol
Names and Synonyms:
2-(Methylsulfonyl)-4-(Trifluoromethyl)Benzoic Acid
Benzoic acid, 2-(methylsulfonyl)-4-(trifluoromethyl)-
2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid
2-Methylsulfonyl-4-trifluoromethylbenzoic acid
RPA 203328
AE B197555
2-(Methylsulphonyl)-4-trifluoromethylbenzoic acid
Identifiers:
SMILES:
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)O
InChI:
InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
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 | 268.21 g/mol | CAS Common Chemistry |
| 268.21199999999993 g/mol | RDKit | |
| 268.001714364 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1S(=O)(=O)C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OGYBDKOCZVSHQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 1.8071000000000002 | RDKit |
| Molar Refractivity | 51.513100000000016 | RDKit |
