An official website of the United States government

CID 28125409

PubChem CID
28125409
Structure
CID 28125409_small.png
Molecular Formula
Status
Non-live
Molecular Weight
179.26 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28125409.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-pyrrolidin-1-ylsulfonylethylazanium

2.1.2 InChI

InChI=1S/C6H14N2O2S/c7-3-6-11(9,10)8-4-1-2-5-8/h1-7H2/p+1

2.1.3 InChIKey

JRFULQLOOJLLNB-UHFFFAOYSA-O

2.1.4 SMILES

C1CCN(C1)S(=O)(=O)CC[NH3+]

2.2 Molecular Formula

C6H15N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
179.26 g/mol
Property Name
XLogP3-AA
Property Value
-0.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
179.08542390 g/mol
Property Name
Monoisotopic Mass
Property Value
179.08542390 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.4 A^2
Property Name
Heavy Atom Count
Property Value
11
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
201
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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