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Molecule
4-(Methylsulfonyl)Benzoic Acid
CAS: 4052-30-6 · C8H8O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4052-30-6
- Molecular Formula
- C8H8O4S
- Molecular Mass
- 200.21 g/mol
Identifiers
CAS Registry Number
4052-30-6
SMILES
CS(=O)(=O)c1ccc(C(=O)O)cc1
InChI Key
AJBWNNKDUMXZLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
Names and Synonyms
- 4-(Methylsulfonyl)Benzoic Acid Systematic Name
- Benzoic acid, 4-(methylsulfonyl)- Synonym
- Benzoic acid, p-(methylsulfonyl)- Synonym
- 4-(Methylsulfonyl)benzoic acid Synonym
- 4-(Methanesulfonyl)benzoic acid Synonym
- p-(Methylsulfonyl)benzoic acid Synonym
- 4-Carboxyphenyl methyl sulfone Synonym
- NSC 11336 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.21 g/mol | CAS Common Chemistry |
| 200.215 g/mol | RDKit | |
| 200.208 g/mol | chempirical lib | |
| 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 |
| 0.7883 | RDKit | |
| Molar Refractivity | 46.51110000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 200.014329736 g/mol | RDKit |
| Boiling Point | 210-220 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 200.21 g/mol. Edit any field — others recompute live.
