Back to Search
Molecule
Tiaprofenic Acid
CAS: 33005-95-7 · C14H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33005-95-7
- Molecular Formula
- C14H12O3S
- Molecular Mass
- 260.31 g/mol
Identifiers
CAS Registry Number
33005-95-7
SMILES
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChI Key
GUHPRPJDBZHYCJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
Names and Synonyms
- Tiaprofenic Acid Common Name
- 2-Thiopheneacetic acid, 5-benzoyl-α-methyl- Synonym
- 5-Benzoyl-α-methyl-2-thiopheneacetic acid Synonym
- RU 15060 Synonym
- Tiaprofenic acid Synonym
- FC 3001 Synonym
- Surgam Synonym
- Tiaprofen Synonym
- (±)-Tiaprofenic acid Synonym
- (RS)-Tiaprofenic acid Synonym
- Suralgan Synonym
- α-(5-Benzoyl-2-thienyl)propionic acid Synonym
- 2-(5-Benzoylthiophen-2-yl)propanoic acid Synonym
- 2-(5-Benzoylthiophen-2-yl)propanoicacid 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 | |
| 260.307 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C=1SC(=CC1)C(=O)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=GUHPRPJDBZHYCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96 °C | CAS Common Chemistry |
| Name | Tiaprofenic acid | 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 |
| 0.14 | chempirical lib | |
| 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
Convert
Quick conversion
MW = 260.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12O3S.
