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Molecule
Suprofen
CAS: 40828-46-4 · C14H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40828-46-4
- Molecular Formula
- C14H12O3S
- Molecular Mass
- 260.31 g/mol
Identifiers
CAS Registry Number
40828-46-4
SMILES
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
InChI Key
MDKGKXOCJGEUJW-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
Names and Synonyms
- Suprofen Common Name
- Benzeneacetic acid, α-methyl-4-(2-thienylcarbonyl)- Synonym
- α-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid Synonym
- Suprofen Synonym
- R 25061 Synonym
- TN 762 Synonym
- Profenal Synonym
- Racemic suprofen Synonym
- (±)-Suprofen Synonym
- Profenol Synonym
- Sulproltin Synonym
- Srendam Synonym
- Masterfen Synonym
- Topalgic Synonym
- Sutoprofen Synonym
- Suprol Synonym
- Supranol Synonym
- Suprocil Synonym
- NSC 303611 Synonym
- 2-[4-(Thiophene-2-carbonyl)phenyl]propanoic acid Synonym
- p-(2-Thenoyl)hydratropic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.31 g/mol | CAS Common Chemistry |
| 260.31399999999996 g/mol | RDKit | |
| 260.314 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)C(=O)C=2SC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.3 °C | CAS Common Chemistry |
| Name | Suprofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.167200000000001 | RDKit |
| 3.1672 | RDKit | |
| Molar Refractivity | 70.24430000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 260.050715244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 260.31 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3S.
