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CID 47474219

PubChem CID
47474219
Structure
CID 47474219_small.png
Molecular Formula
Status
Non-live
Molecular Weight
350.23 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47474219.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-bromo-5-[methyl(propyl)sulfamoyl]benzoate

2.1.2 InChI

InChI=1S/C12H16BrNO4S/c1-4-7-14(2)19(16,17)9-5-6-11(13)10(8-9)12(15)18-3/h5-6,8H,4,7H2,1-3H3

2.1.3 InChIKey

HNWKXISOZWKIFG-UHFFFAOYSA-N

2.1.4 SMILES

CCCN(C)S(=O)(=O)C1=CC(=C(C=C1)Br)C(=O)OC

2.2 Molecular Formula

C12H16BrNO4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.23 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
348.99834 g/mol
Property Name
Monoisotopic Mass
Property Value
348.99834 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.1 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
406
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