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CID 47309179

PubChem CID
47309179
Structure
CID 47309179_small.png
Molecular Formula
Status
Non-live
Molecular Weight
330.2 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47309179.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-N-(4-chloro-2-methylphenyl)-2-methylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C14H13Cl2NO2S/c1-9-7-11(15)3-5-13(9)17-20(18,19)14-6-4-12(16)8-10(14)2/h3-8,17H,1-2H3

2.1.3 InChIKey

WSHLQZYZZUCPOV-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=CC(=C1)Cl)NS(=O)(=O)C2=C(C=C(C=C2)Cl)C

2.2 Molecular Formula

C14H13Cl2NO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
330.2 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
3
Property Name
Exact Mass
Property Value
329.0044052 g/mol
Property Name
Monoisotopic Mass
Property Value
329.0044052 g/mol
Property Name
Topological Polar Surface Area
Property Value
54.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
423
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