| CAS Number | 1266620-74-9 |
| Catalog Number | AG000T18(AGN-PC-0WAE6D) |
| Chemical Name | Montelukast Sulfone |
| IUPAC Name | 2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid |
| InChI | InChI=1S/C35H36ClNO5S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(43(41,42)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1 |
| InChI Key | SSYLIWVHJBIYCX-TZIWLTJVSA-N |
| MDL Number | MFCD23160669 |
| Molecular Formula | C35H36ClNO5S |
| Molecular Weight | 618.1820 |
| SMILES | CC(C)(O)c1ccccc1CC[C@H](c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)S(=O)(=O)CC5(CC(=O)O)CC5 |
| Synonyms | Montelukast Sulfone,
1266620-74-9,
ZINC67665213,
RT-017440,
J-005417,
J-010438,
1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]cyclopropaneacetic Acid,
Cyclopropaneacetic acid, 1-[[[(1R)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfonyl]methyl]-,
Montelukast Ether,
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| Complexity | 1080 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 617.2g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 618.185g/mol |
| Monoisotopic Mass | 617.2g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number