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CID 28830095

PubChem CID
28830095
Structure
CID 28830095_small.png
Molecular Formula
Status
Non-live
Molecular Weight
349.22 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28830095.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-(pentylsulfamoyl)benzoate

2.1.2 InChI

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

2.1.3 InChIKey

YJKMTSQCMLJXIG-UHFFFAOYSA-M

2.1.4 SMILES

CCCCCNS(=O)(=O)C1=C(C=CC(=C1)C(=O)[O-])Br

2.2 Molecular Formula

C12H15BrNO4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
349.22 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
347.99052 g/mol
Property Name
Monoisotopic Mass
Property Value
347.99052 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.7 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
388
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