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CID 28829075

PubChem CID
28829075
Structure
CID 28829075_small.png
Molecular Formula
Status
Non-live
Molecular Weight
383.19 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28829075.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-cyanophenyl)sulfonyl-(3-iodophenyl)azanide

2.1.2 InChI

InChI=1S/C13H8IN2O2S/c14-11-5-3-6-12(8-11)16-19(17,18)13-7-2-1-4-10(13)9-15/h1-8H/q-1

2.1.3 InChIKey

XHFBUYXABZHMJP-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C(=C1)C#N)S(=O)(=O)[N-]C2=CC(=CC=C2)I

2.2 Molecular Formula

C13H8IN2O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
383.19 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
382.93512 g/mol
Property Name
Monoisotopic Mass
Property Value
382.93512 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
451
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