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CID 29046994

PubChem CID
29046994
Structure
CID 29046994_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.35 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29046994.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-4-fluorobenzoate

2.1.2 InChI

InChI=1S/C14H18FNO4S/c1-9-4-3-5-10(2)16(9)21(19,20)13-8-11(14(17)18)6-7-12(13)15/h6-10H,3-5H2,1-2H3,(H,17,18)/p-1/t9-,10-/m0/s1

2.1.3 InChIKey

YHMWBTWFUDVSRN-UWVGGRQHSA-M

2.1.4 SMILES

C[C@H]1CCC[C@@H](N1S(=O)(=O)C2=C(C=CC(=C2)C(=O)[O-])F)C

2.2 Molecular Formula

C14H17FNO4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.35 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
314.08623236 g/mol
Property Name
Monoisotopic Mass
Property Value
314.08623236 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.9 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
474
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