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CID 38912948

PubChem CID
38912948
Structure
CID 38912948_small.png
Molecular Formula
Status
Non-live
Molecular Weight
311.14 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38912948.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

hydroxy-[4-(4-phosphonatophenyl)phenyl]phosphinate

2.1.2 InChI

InChI=1S/C12H12O6P2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H2,13,14,15)(H2,16,17,18)/p-3

2.1.3 InChIKey

QWSZMKCGMDROKE-UHFFFAOYSA-K

2.1.4 SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)P(=O)([O-])[O-])P(=O)(O)[O-]

2.2 Molecular Formula

C12H9O6P2-3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.14 g/mol
Property Name
XLogP3-AA
Property Value
-0.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
310.98743700 g/mol
Property Name
Monoisotopic Mass
Property Value
310.98743700 g/mol
Property Name
Topological Polar Surface Area
Property Value
124 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
398
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
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