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Paroxol methanesulfonate

CAT: 0931-T69008-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69008-01Size:25 mg
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CAS Number
608521-21-7
Target
Others
Related Pathways
Others
Bioactivity
Paroxol methanesulfonate is an intermediate in the synthesis of Paroxetine, a selective serotonin reuptake inhibitor.
Smiles
C(OS(C)(=O)=O)[C@H]1[C@@H](CCN(C)C1)C2=CC=C(F)C=C2
Molecular Formula
C14H20FNO3S
Molecular Weight
301.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Paroxol Methanesulfonate
CAS Number608521-21-7
PubChem CID57734023
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl methanesulfonate
Molecular FormulaC14H20FNO3S
Molecular Weight301.38
XLogP1.9
Topological Polar Surface Area55
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity401
SMILES
CN1CC[C@H]([C@@H](C1)COS(=O)(=O)C)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H20FNO3S/c1-16-8-7-14(11-3-5-13(15)6-4-11)12(9-16)10-19-20(2,17)18/h3-6,12,14H,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKey
HAEFSUMMZPPOJC-JSGCOSHPSA-N
Chemical Structure
2D Structure
2D structure of Paroxol Methanesulfonate
CAS: 608521-21-7
CID: 57734023
Formula: C14H20FNO3S
MW: 301.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight301.38
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass301.11479284
Monoisotopic Mass301.11479284
Topological Polar Surface Area55 Ų
Heavy Atom Count20
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5811561Paroxol methanesulfonate
sc-219562Paroxol
GTR19240015(-) -Paroxol
TRC-P205850-250MGParoxol Tosylate
TRC-P205805-1Gent-Paroxol

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