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CID 23333969

PubChem CID
23333969
Structure
CID 23333969_small.png
Molecular Formula
Status
Non-live
Molecular Weight
226.29 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 23333969.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylhexan-1-ol;sulfate

2.1.2 InChI

InChI=1S/C8H18O.H2O4S/c1-3-5-6-8(4-2)7-9;1-5(2,3)4/h8-9H,3-7H2,1-2H3;(H2,1,2,3,4)/p-2

2.1.3 InChIKey

DOSXXVDLYGGAKZ-UHFFFAOYSA-L

2.1.4 SMILES

CCCCC(CC)CO.[O-]S(=O)(=O)[O-]

2.2 Molecular Formula

C8H18O5S-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
226.29 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
226.08749484 g/mol
Property Name
Monoisotopic Mass
Property Value
226.08749484 g/mol
Property Name
Topological Polar Surface Area
Property Value
109 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
115
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
1
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS