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Montelukast Sulfone

CAT: 1299-RM-M201219-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M201219-01Size:10 mg
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CAS Number
1266620-74-9
Synonyms
(R, E) -2- (1- (((1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) sulfonyl) methyl) cyclopropyl) acetic acid
Molecular Formula
C35H36ClNO5S
Molecular Weight
618.18
Target Alternative Name
Montelukast
Product Name Synonym
(R, E) -2- (1- (((1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) sulfonyl) methyl) cyclopropyl) acetic acid

Chemical Information

Montelukast Sulfone
CAS Number1266620-74-9
PubChem CID71750830
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfonylmethyl]cyclopropyl]acetic acid
Molecular FormulaC35H36ClNO5S
Molecular Weight618.2
XLogP6.5
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity1080
SMILES
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)S(=O)(=O)CC5(CC5)CC(=O)O)O
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
InChIKey
SSYLIWVHJBIYCX-TZIWLTJVSA-N
Chemical Structure
2D Structure
2D structure of Montelukast Sulfone
CAS: 1266620-74-9
CID: 71750830
Formula: C35H36ClNO5S
MW: 618.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.2
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass617.2002721
Monoisotopic Mass617.2002721
Topological Polar Surface Area113 Ų
Heavy Atom Count43
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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