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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
Names and Synonyms:
Suprofen
Benzeneacetic acid, α-methyl-4-(2-thienylcarbonyl)-
α-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid
Suprofen
R 25061
TN 762
Profenal
Racemic suprofen
(±)-Suprofen
Profenol
Sulproltin
Srendam
Masterfen
Topalgic
Sutoprofen
Suprol
Supranol
Suprocil
NSC 303611
2-[4-(Thiophene-2-carbonyl)phenyl]propanoic acid
p-(2-Thenoyl)hydratropic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
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)
Key Properties
Melting Point
124.3 °C
CAS Common Chemistry
Density
1.37 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.31 g/mol | CAS Common Chemistry |
| 260.31399999999996 g/mol | RDKit | |
| 260.050715244 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 |
| Molar Refractivity | 70.24430000000002 | RDKit |
