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CID 47429969

PubChem CID
47429969
Structure
CID 47429969_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47429969.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(3,4-dimethylphenyl)sulfonyl-2,2,6-trimethylmorpholine

2.1.2 InChI

InChI=1S/C15H23NO3S/c1-11-6-7-14(8-12(11)2)20(17,18)16-9-13(3)19-15(4,5)10-16/h6-8,13H,9-10H2,1-5H3

2.1.3 InChIKey

NZIMMRGZOMZWLH-UHFFFAOYSA-N

2.1.4 SMILES

CC1CN(CC(O1)(C)C)S(=O)(=O)C2=CC(=C(C=C2)C)C

2.2 Molecular Formula

C15H23NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
297.13986477 g/mol
Property Name
Monoisotopic Mass
Property Value
297.13986477 g/mol
Property Name
Topological Polar Surface Area
Property Value
55 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
441
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
1
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