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CID 47358821

PubChem CID
47358821
Structure
CID 47358821_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.28 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47358821.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-4-(2,4,6-trifluorophenyl)sulfonylmorpholine

2.1.2 InChI

InChI=1S/C11H12F3NO3S/c1-7-6-18-3-2-15(7)19(16,17)11-9(13)4-8(12)5-10(11)14/h4-5,7H,2-3,6H2,1H3

2.1.3 InChIKey

XNTPUVYCXPXXTC-UHFFFAOYSA-N

2.1.4 SMILES

CC1COCCN1S(=O)(=O)C2=C(C=C(C=C2F)F)F

2.2 Molecular Formula

C11H12F3NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.28 g/mol
Property Name
XLogP3-AA
Property Value
1.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
295.04899890 g/mol
Property Name
Monoisotopic Mass
Property Value
295.04899890 g/mol
Property Name
Topological Polar Surface Area
Property Value
55 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
402
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