CID 25734672
PubChem CID
25734672
Structure
Molecular Formula
Status
Non-live
Molecular Weight
298.34 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
2-hydroxy-5-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
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
YSMJTAKMXXVOFK-SECBINFHSA-M
C[C@@H]1CCCCN1S(=O)(=O)C2=CC(=C(C=C2)O)C(=O)[O-]
C13H16NO5S-
Property Name
Property Value
Reference
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
Old substance
CONTENTS