An official website of the United States government

CID 47392666

PubChem CID
47392666
Structure
CID 47392666_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.33 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47392666.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-difluoro-N-(2-methylpentan-3-yl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C12H17F2NO2S/c1-4-12(8(2)3)15-18(16,17)11-6-9(13)5-10(14)7-11/h5-8,12,15H,4H2,1-3H3

2.1.3 InChIKey

AWXAVMJNIKIXRN-UHFFFAOYSA-N

2.1.4 SMILES

CCC(C(C)C)NS(=O)(=O)C1=CC(=CC(=C1)F)F

2.2 Molecular Formula

C12H17F2NO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.33 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
277.09480628 g/mol
Property Name
Monoisotopic Mass
Property Value
277.09480628 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
344
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS