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Molecule
Sulindac
CAS: 38194-50-2 · C20H17FO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38194-50-2
- Molecular Formula
- C20H17FO3S
- Molecular Mass
- 356.42 g/mol
Identifiers
CAS Registry Number
38194-50-2
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=Cc1ccc(S(C)=O)cc1
InChI Key
MLKXDPUZXIRXEP-MFOYZWKCNA-N
InChI
InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
Names and Synonyms
- Sulindac Synonym
- 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)- Synonym
- 1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (Z)- Synonym
- (1Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-1H-indene-3-acetic acid Synonym
- cis-5-Fluoro-2-methyl-1-[(p-methylsulfinyl)benzylidenyl]indene-3-acetic acid Synonym
- Sulindac Synonym
- Clinoril Synonym
- MK 231 Synonym
- Arthrocine Synonym
- Mobilin Synonym
- cis-Sulindac Synonym
- Sulindac sulfoxide Synonym
- Clisundac Synonym
- Artribid Synonym
- Reumofil Synonym
- Sulreuma Synonym
- Algocetil Synonym
- Citireuma Synonym
- Sudac Synonym
- Aflodac Synonym
- Reumyl Synonym
- Sulinol Synonym
- Imbaral Synonym
- (Z)-5-Fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.42 g/mol | CAS Common Chemistry |
| 356.41800000000006 g/mol | RDKit | |
| 356.418 g/mol | RDKit | |
| 356.411 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=2C=C(F)C=CC2C(=CC3=CC=C(C=C3)S(=O)C)C1C | CAS Common Chemistry |
| InChI | InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- | CAS Common Chemistry |
| InChI Key | InChIKey=MLKXDPUZXIRXEP-MFOYZWKCNA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Sulindac | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 4.365500000000003 | RDKit |
| 4.3655 | RDKit | |
| 4.17 | chempirical lib | |
| Molar Refractivity | 97.89220000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 356.088243624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 356.42 g/mol. Edit any field — others recompute live.
