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CID 47439800

PubChem CID
47439800
Structure
CID 47439800_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.8 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47439800.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-methoxybenzenesulfonamide

2.1.2 InChI

InChI=1S/C14H18ClNO3S/c1-19-14-8-7-12(9-13(14)15)20(17,18)16-10-11-5-3-2-4-6-11/h2-3,7-9,11,16H,4-6,10H2,1H3

2.1.3 InChIKey

OMNYBWRIGSAGPN-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)S(=O)(=O)NCC2CCC=CC2)Cl

2.2 Molecular Formula

C14H18ClNO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.8 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
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
315.0695923 g/mol
Property Name
Monoisotopic Mass
Property Value
315.0695923 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.8 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
432
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