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Molecule
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
Identifiers
CAS Registry Number
53250-83-2
SMILES
CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChI Key
CTTWSFIIFMWHLQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Chloro-4-(Methylsulfonyl)Benzoic Acid Synonym
- Benzoic acid, 2-chloro-4-(methylsulfonyl)- Synonym
- 2-Chloro-4-(methylsulfonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.65 g/mol | chempirical lib | |
| 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 |
| 1.4417 | RDKit | |
| Molar Refractivity | 51.52110000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 233.975357384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
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 = 234.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO4S.
