Back to Search
2-Chloro-4-(Methylsulfonyl)Benzoic Acid
CAS: 53250-83-2 | C8H7ClO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53250-83-2
Molecular Formula:
C8H7ClO4S
Molecular Mass:
234.66 g/mol
Names and Synonyms:
2-Chloro-4-(Methylsulfonyl)Benzoic Acid
Benzoic acid, 2-chloro-4-(methylsulfonyl)-
2-Chloro-4-(methylsulfonyl)benzoic acid
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChI:
InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
193-195 °C
CAS Common Chemistry
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 | 234.66 g/mol | CAS Common Chemistry |
| 233.975357384 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1Cl)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CTTWSFIIFMWHLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-(methylsulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.4417000000000002 | RDKit |
| Molar Refractivity | 51.52110000000002 | RDKit |
