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CID 51707211

PubChem CID
51707211
Structure
CID 51707211_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.26 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51707211.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate

2.1.2 InChI

InChI=1S/C11H10F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/p-1/t8-,9-/m1/s1

2.1.3 InChIKey

IYXKNSQXIDNVDV-RKDXNWHRSA-M

2.1.4 SMILES

C1[C@@H](N[C@H](S1)C2=CC=C(C=C2)C(F)(F)F)C(=O)[O-]

2.2 Molecular Formula

C11H9F3NO2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.26 g/mol
Property Name
XLogP3-AA
Property Value
0.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
1
Property Name
Exact Mass
Property Value
276.03060919 g/mol
Property Name
Monoisotopic Mass
Property Value
276.03060919 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
310
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