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CID 46863919

PubChem CID
46863919
Structure
CID 46863919_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
282.25 g/mol
Dates
  • Create:
    2010-09-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46863919.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(5E)-2-ethoxycarbonyl-5-[ethoxy(hydroxy)methylidene]-4-oxothiophen-3-olate

2.1.2 InChI

InChI=1S/C10H12O6S.Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;/h11,14H,3-4H2,1-2H3;/q;+1/p-1/b10-8+;

2.1.3 InChIKey

KBOZNVYYDSGKEL-VRTOBVRTSA-M

2.1.4 SMILES

CCOC(=O)C1=C(C(=O)/C(=C(/O)\OCC)/S1)[O-].[Na+]

2.2 Molecular Formula

C10H11NaO6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
282.25 g/mol
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
5
Property Name
Exact Mass
Property Value
282.01740352 g/mol
Property Name
Monoisotopic Mass
Property Value
282.01740352 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
415
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
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS