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CID 28102606

PubChem CID
28102606
Structure
CID 28102606_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28102606.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-4-methyl-5-[methyl(propan-2-yl)sulfamoyl]benzoate

2.1.2 InChI

InChI=1S/C12H17NO5S/c1-7(2)13(4)19(17,18)11-6-9(12(15)16)10(14)5-8(11)3/h5-7,14H,1-4H3,(H,15,16)/p-1

2.1.3 InChIKey

QEILXMKPMYDHPK-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC(=C(C=C1S(=O)(=O)N(C)C(C)C)C(=O)[O-])O

2.2 Molecular Formula

C12H16NO5S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.33 g/mol
Property Name
XLogP3-AA
Property Value
2.6
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
286.07491878 g/mol
Property Name
Monoisotopic Mass
Property Value
286.07491878 g/mol
Property Name
Topological Polar Surface Area
Property Value
106 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
422
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