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4-(Methylsulfonyl)Phenylacetic Acid
CAS: 90536-66-6 | C9H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90536-66-6
Molecular Formula:
C9H10O4S
Molecular Mass:
214.24 g/mol
Names and Synonyms:
4-(Methylsulfonyl)Phenylacetic Acid
Benzeneacetic acid, 4-(methylsulfonyl)-
Acetic acid, [p-(methylsulfonyl)phenyl]-
4-(Methylsulfonyl)benzeneacetic acid
4-Mesylphenylacetic acid
4-(Methylsulfonyl)phenylacetic acid
(4-Methanesulfonylphenyl)acetic acid
2-[4-(Methylsulfonyl)phenyl]acetic acid
2-(4-(Methanesulfonyl)phenyl)acetic acid
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Melting Point
137 °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 | 214.24 g/mol | CAS Common Chemistry |
| 214.242 g/mol | RDKit | |
| 214.0299798 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HGGWOSYNRVOQJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)phenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 0.7172000000000001 | RDKit |
| Molar Refractivity | 50.891600000000025 | RDKit |
