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Montelukast Impurity 18

CAT: 1299-RM-M201244-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M201244-01Size:10 mg
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CAS Number
1152185-58-4
Synonyms
2- (1- ((((R) -1- (3- ((E) -2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) sulfinyl) methyl) cyclopropyl) acetic acid
Molecular Formula
C35H36ClNO4S
Molecular Weight
602.18
Target Alternative Name
Montelukast
Product Name Synonym
2- (1- ((((R) -1- (3- ((E) -2- (7-chloroquinolin-2-yl) vinyl) phenyl) -3- (2- (2-hydroxypropan-2-yl) phenyl) propyl) sulfinyl) methyl) cyclopropyl) acetic acid

Chemical Information

Montelukast sulfoxide
CAS Number1152185-58-4
PubChem CID15297728
IUPAC Name2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfinylmethyl]cyclopropyl]acetic acid
Molecular FormulaC35H36ClNO4S
Molecular Weight602.2
XLogP6.3
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity967
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)CC5(CC5)CC(=O)O)O
InChI
InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)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-,42?/m1/s1
InChIKey
QFTNWCBEAVHLQA-XNHCCDLUSA-N
Chemical Structure
2D Structure
2D structure of Montelukast sulfoxide
CAS: 1152185-58-4
CID: 15297728
Formula: C35H36ClNO4S
MW: 602.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.2
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass601.2053575
Monoisotopic Mass601.2053575
Topological Polar Surface Area107 Ų
Heavy Atom Count42
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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