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CID 29168936

PubChem CID
29168936
Structure
CID 29168936_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.81 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29168936.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,5S)-1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine

2.1.2 InChI

InChI=1S/C13H18ClNO2S/c1-10-6-11(2)9-15(8-10)18(16,17)13-5-3-4-12(14)7-13/h3-5,7,10-11H,6,8-9H2,1-2H3/t10-,11+

2.1.3 InChIKey

KSAKTYYNUPGTHN-PHIMTYICSA-N

2.1.4 SMILES

C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC(=CC=C2)Cl)C

2.2 Molecular Formula

C13H18ClNO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.81 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
287.0746777 g/mol
Property Name
Monoisotopic Mass
Property Value
287.0746777 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
369
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS