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CID 13720387

PubChem CID
13720387
Structure
CID 13720387_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
304.23 g/mol
Dates
  • Create:
    2007-02-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 13720387.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(Z)-ethoxy-[(5Z)-5-[ethoxy(oxido)methylidene]-3,4-dioxothiolan-2-ylidene]methanolate

2.1.2 InChI

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

2.1.3 InChIKey

RCWFTKIHSRJRMS-RXRQIEPESA-L

2.1.4 SMILES

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

2.2 Molecular Formula

C10H10Na2O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.23 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
303.99934777 g/mol
Property Name
Monoisotopic Mass
Property Value
303.99934777 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
19
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

4 Information Sources

CONTENTS