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CID 25734672

PubChem CID
25734672
Structure
CID 25734672_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.34 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25734672.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

2.1.2 InChI

InChI=1S/C13H17NO5S/c1-9-4-2-3-7-14(9)20(18,19)10-5-6-12(15)11(8-10)13(16)17/h5-6,8-9,15H,2-4,7H2,1H3,(H,16,17)/p-1/t9-/m1/s1

2.1.3 InChIKey

YSMJTAKMXXVOFK-SECBINFHSA-M

2.1.4 SMILES

C[C@@H]1CCCCN1S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)[O-]

2.2 Molecular Formula

C13H16NO5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.34 g/mol
Property Name
XLogP3-AA
Property Value
2.7
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
2
Property Name
Exact Mass
Property Value
298.07491878 g/mol
Property Name
Monoisotopic Mass
Property Value
298.07491878 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
452
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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