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4-(Methylsulfonyl)Benzoic Acid
CAS: 4052-30-6 | C8H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4052-30-6
Molecular Formula:
C8H8O4S
Molecular Mass:
200.21 g/mol
Names and Synonyms:
4-(Methylsulfonyl)Benzoic Acid
Benzoic acid, 4-(methylsulfonyl)-
Benzoic acid, p-(methylsulfonyl)-
4-(Methylsulfonyl)benzoic acid
4-(Methanesulfonyl)benzoic acid
p-(Methylsulfonyl)benzoic acid
4-Carboxyphenyl methyl sulfone
NSC 11336
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Key Properties
Boiling Point
210-220 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
268-271 °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 | 200.21 g/mol | CAS Common Chemistry |
| 200.215 g/mol | RDKit | |
| 200.014329736 g/mol | RDKit | |
| Boiling Point | 210-220 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AJBWNNKDUMXZLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-271 °C | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.7883000000000002 | RDKit |
| Molar Refractivity | 46.51110000000002 | RDKit |
