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CID 54747019

PubChem CID
54747019
Structure
CID 54747019_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.31 g/mol
Dates
  • Create:
    2011-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 54747019.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-carboxy-4-(cyclopentylsulfamoyl)phenolate

2.1.2 InChI

InChI=1S/C12H15NO5S/c14-11-6-5-9(7-10(11)12(15)16)19(17,18)13-8-3-1-2-4-8/h5-8,13-14H,1-4H2,(H,15,16)/p-1

2.1.3 InChIKey

ODPPQLNNOFCXAE-UHFFFAOYSA-M

2.1.4 SMILES

C1CCC(C1)NS(=O)(=O)C2=CC(=C(C=C2)[O-])C(=O)O

2.2 Molecular Formula

C12H14NO5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.31 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
284.05926872 g/mol
Property Name
Monoisotopic Mass
Property Value
284.05926872 g/mol
Property Name
Topological Polar Surface Area
Property Value
115 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
424
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