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CID 25743820

PubChem CID
25743820
Structure
CID 25743820_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.33 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25743820.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(2-fluorophenyl)sulfonylamino]cyclohexane-1-carboxylate

2.1.2 InChI

InChI=1S/C13H16FNO4S/c14-10-6-2-3-7-11(10)20(18,19)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)/p-1

2.1.3 InChIKey

GFVJGJVRSARYKX-UHFFFAOYSA-M

2.1.4 SMILES

C1CCC(CC1)(C(=O)[O-])NS(=O)(=O)C2=CC=CC=C2F

2.2 Molecular Formula

C13H15FNO4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.33 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
300.07058230 g/mol
Property Name
Monoisotopic Mass
Property Value
300.07058230 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
448
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