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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
Names and Synonyms:
Sulindac
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (1Z)-
1H-Indene-3-acetic acid, 5-fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-, (Z)-
(1Z)-5-Fluoro-2-methyl-1-[[4-(methylsulfinyl)phenyl]methylene]-1H-indene-3-acetic acid
cis-5-Fluoro-2-methyl-1-[(p-methylsulfinyl)benzylidenyl]indene-3-acetic acid
Sulindac
Clinoril
MK 231
Arthrocine
Mobilin
cis-Sulindac
Sulindac sulfoxide
Clisundac
Artribid
Reumofil
Sulreuma
Algocetil
Citireuma
Sudac
Aflodac
Reumyl
Sulinol
Imbaral
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfinyl)benzylidene]indene-3-acetic acid
Identifiers:
SMILES:
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=Cc1ccc(S(C)=O)cc1
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-
Key Properties
Melting Point
183 °C
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 | 356.42 g/mol | CAS Common Chemistry |
| 356.41800000000006 g/mol | RDKit | |
| 356.088243624 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 97.89220000000003 | RDKit |
