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CID 40609194

PubChem CID
40609194
Structure
CID 40609194_small.png
Molecular Formula
Status
Non-live
Molecular Weight
318.75 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40609194.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4S)-1-(4-chlorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylate

2.1.2 InChI

InChI=1S/C12H14ClNO5S/c1-19-9-6-11(12(15)16)14(7-9)20(17,18)10-4-2-8(13)3-5-10/h2-5,9,11H,6-7H2,1H3,(H,15,16)/p-1/t9-,11-/m0/s1

2.1.3 InChIKey

DBMITTZCKBNNJS-ONGXEEELSA-M

2.1.4 SMILES

CO[C@H]1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)[O-]

2.2 Molecular Formula

C12H13ClNO5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
318.75 g/mol
Property Name
XLogP3-AA
Property Value
2
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
3
Property Name
Exact Mass
Property Value
318.0202964 g/mol
Property Name
Monoisotopic Mass
Property Value
318.0202964 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.1 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
449
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