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Molecule
2-[(4-Methylphenyl)Sulfonyl]Acetic Acid
CAS: 3937-96-0 · C9H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3937-96-0
- Molecular Formula
- C9H10O4S
- Molecular Mass
- 214.24 g/mol
Identifiers
CAS Registry Number
3937-96-0
SMILES
Cc1ccc(S(=O)(=O)CC(=O)O)cc1
InChI Key
AQDHXMBUTDLAMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Names and Synonyms
- 2-[(4-Methylphenyl)Sulfonyl]Acetic Acid Synonym
- Acetic acid, 2-[(4-methylphenyl)sulfonyl]- Synonym
- Acetic acid, (p-tolylsulfonyl)- Synonym
- Acetic acid, [(4-methylphenyl)sulfonyl]- Synonym
- 2-[(4-Methylphenyl)sulfonyl]acetic acid Synonym
- (p-Tolylsulfonyl)acetic acid Synonym
- (p-Methylphenylsulfonyl)acetic acid Synonym
- (p-Toluenesulfonyl)acetic acid Synonym
- NSC 46893 Synonym
- 4-Methylphenylsulfonylacetic acid Synonym
- 2-Tosylacetic acid Synonym
- 2-(4-Methylbenzenesulfonyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.24 g/mol | CAS Common Chemistry |
| 214.242 g/mol | RDKit | |
| 214.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AQDHXMBUTDLAMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 2-[(4-Methylphenyl)sulfonyl]acetic 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 | 0.8533200000000001 | RDKit |
| 0.8533 | RDKit | |
| Molar Refractivity | 50.86760000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 214.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 214.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4S.
