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CID 47439894

PubChem CID
47439894
Structure
CID 47439894_small.png
Molecular Formula
Status
Non-live
Molecular Weight
303.78 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47439894.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-N-(cyclohex-3-en-1-ylmethyl)-2-fluorobenzenesulfonamide

2.1.2 InChI

InChI=1S/C13H15ClFNO2S/c14-11-7-4-8-12(13(11)15)19(17,18)16-9-10-5-2-1-3-6-10/h1-2,4,7-8,10,16H,3,5-6,9H2

2.1.3 InChIKey

DDNLSRWTKOHMIH-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(CC=C1)CNS(=O)(=O)C2=C(C(=CC=C2)Cl)F

2.2 Molecular Formula

C13H15ClFNO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
303.78 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
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
303.0496058 g/mol
Property Name
Monoisotopic Mass
Property Value
303.0496058 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
421
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