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Molecule
(+)-Ketoprofen
CAS: 22161-81-5 · C16H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22161-81-5
- Molecular Formula
- C16H14O3
- Molecular Mass
- 254.28 g/mol
Identifiers
CAS Registry Number
22161-81-5
SMILES
C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChI Key
DKYWVDODHFEZIM-NSHDSACASA-N
InChI
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
Names and Synonyms
- (+)-Ketoprofen Common Name
- Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)- Synonym
- Benzeneacetic acid, 3-benzoyl-α-methyl-, (S)- Synonym
- Hydratropic acid, m-benzoyl-, (+)- Synonym
- (αS)-3-Benzoyl-α-methylbenzeneacetic acid Synonym
- (+)-Ketoprofen Synonym
- (S)-Ketoprofen Synonym
- (+)-3-Benzoylhydratropic acid Synonym
- (+)-2-(3-Benzoylphenyl)propionic acid Synonym
- (2S)-2-(3-Benzoylphenyl)propionic acid Synonym
- Dexketoprofen Synonym
- (+)-(S)-m-Benzoylhydratropic acid Synonym
- (S)-(+)-2-(3-Benzoylphenyl)propionic acid Synonym
- (S)-2-(3-Benzoylphenyl)propionic acid Synonym
- (+)-3-Benzoyl-α-methylbenzeneacetic acid Synonym
- S-(+)-Ketoprofen Synonym
- (S)-2-(3-Benzoylphenyl)propanoic acid Synonym
- Arveles Synonym
- (2S)-2-(3-Benzoylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.285 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=C(C1)C(=O)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKYWVDODHFEZIM-NSHDSACASA-N | CAS Common Chemistry |
| Melting Point | 72 °C @ Solvent: Diisopropyl ether, Ligroine | CAS Common Chemistry |
| Name | (+)-Ketoprofen | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.1057000000000015 | RDKit |
| 3.1057 | RDKit | |
| Molar Refractivity | 72.36730000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 254.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 254.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O3.
