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CID 30798416

PubChem CID
30798416
Structure
CID 30798416_small.png
Molecular Formula
Status
Non-live
Molecular Weight
316.73 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30798416.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-chloro-4-methylphenyl)sulfonyl-(2,6-difluorophenyl)azanide

2.1.2 InChI

InChI=1S/C13H9ClF2NO2S/c1-8-5-6-12(9(14)7-8)20(18,19)17-13-10(15)3-2-4-11(13)16/h2-7H,1H3/q-1

2.1.3 InChIKey

LNKMXJBFSPKXLY-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)S(=O)(=O)[N-]C2=C(C=CC=C2F)F)Cl

2.2 Molecular Formula

C13H9ClF2NO2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.73 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
316.0010587 g/mol
Property Name
Monoisotopic Mass
Property Value
316.0010587 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
419
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