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Resatorvid
CAS: 243984-11-4 | C15H17ClFNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
243984-11-4
Molecular Formula:
C15H17ClFNO4S
Molecular Mass:
361.82 g/mol
Names and Synonyms:
Resatorvid
1-Cyclohexene-1-carboxylic acid, 6-[[(2-chloro-4-fluorophenyl)amino]sulfonyl]-, ethyl ester, (6R)-
TAK 242
Resatorvid
Identifiers:
SMILES:
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChI:
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
Key Properties
Melting Point
54-55 °C @ Solvent: Diisopropyl ether, Hexane
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 | 361.82 g/mol | CAS Common Chemistry |
| 361.822 g/mol | RDKit | |
| 361.055084924 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CCCCC1S(=O)(=O)NC2=CC=C(F)C=C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LEEIJTHMHDMWLJ-CQSZACIVSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C @ Solvent: Diisopropyl ether, Hexane | CAS Common Chemistry |
| Name | Resatorvid | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.47 Ų | RDKit |
| LogP | 3.2628000000000013 | RDKit |
| Molar Refractivity | 86.30750000000003 | RDKit |
