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CID 24186721

PubChem CID
24186721
Structure
CID 24186721_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
283.26 g/mol
Dates
  • Create:
    2008-02-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 24186721.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C10H12O6S.Na/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2;/h13-14H,3-4H2,1-2H3;/b9-7-,10-8-;

2.1.2 InChIKey

DASUMFQYOIQEAS-RMMOYNDYSA-N

2.1.3 SMILES

CCO/C(=C/1\S/C(=C(\OCC)/O)/C(=O)C1=O)/O.[Na]

2.2 Molecular Formula

C10H12NaO6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
283.26 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
283.02522855 g/mol
Property Name
Monoisotopic Mass
Property Value
283.02522855 g/mol
Property Name
Topological Polar Surface Area
Property Value
118 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
371
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
2
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

5 Information Sources

CONTENTS