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Molecule
Resatorvid
CAS: 243984-11-4 · C15H17ClFNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 243984-11-4
- Molecular Formula
- C15H17ClFNO4S
- Molecular Mass
- 361.82 g/mol
Identifiers
CAS Registry Number
243984-11-4
SMILES
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
InChI Key
LEEIJTHMHDMWLJ-CQSZACIVSA-N
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
Names and Synonyms
- Resatorvid Synonym
- 1-Cyclohexene-1-carboxylic acid, 6-[[(2-chloro-4-fluorophenyl)amino]sulfonyl]-, ethyl ester, (6R)- Synonym
- TAK 242 Synonym
- Resatorvid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.82 g/mol | CAS Common Chemistry |
| 361.822 g/mol | RDKit | |
| 361.812 g/mol | chempirical lib | |
| 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 |
| 3.2628 | RDKit | |
| Molar Refractivity | 86.30750000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 361.055084924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 361.82 g/mol. Edit any field — others recompute live.
