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CID 29099103

PubChem CID
29099103
Structure
CID 29099103_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29099103.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,5-difluorophenyl)sulfonyl-[3-[methyl(phenyl)sulfamoyl]phenyl]azanide

2.1.2 InChI

InChI=1S/C19H15F2N2O4S2/c1-23(16-7-3-2-4-8-16)29(26,27)17-9-5-6-15(13-17)22-28(24,25)19-12-14(20)10-11-18(19)21/h2-13H,1H3/q-1

2.1.3 InChIKey

UHAXYQSNIRUHBE-UHFFFAOYSA-N

2.1.4 SMILES

CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=CC(=C2)[N-]S(=O)(=O)C3=C(C=CC(=C3)F)F

2.2 Molecular Formula

C19H15F2N2O4S2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
437.04413064 g/mol
Property Name
Monoisotopic Mass
Property Value
437.04413064 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.3 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
745
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