An official website of the United States government

CID 47439904

PubChem CID
47439904
Structure
CID 47439904_small.png
Molecular Formula
Status
Non-live
Molecular Weight
377.24 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47439904.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(cyclohex-3-en-1-ylmethyl)-4-iodobenzenesulfonamide

2.1.2 InChI

InChI=1S/C13H16INO2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-2,6-9,11,15H,3-5,10H2

2.1.3 InChIKey

FBDHEZPZPPPEOV-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(CC=C1)CNS(=O)(=O)C2=CC=C(C=C2)I

2.2 Molecular Formula

C13H16INO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
377.24 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
376.99465 g/mol
Property Name
Monoisotopic Mass
Property Value
376.99465 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
380
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