An official website of the United States government

CID 47171401

PubChem CID
47171401
Structure
CID 47171401_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.29 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47171401.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2,6-difluorophenyl)sulfonyl-3-methylmorpholine

2.1.2 InChI

InChI=1S/C11H13F2NO3S/c1-8-7-17-6-5-14(8)18(15,16)11-9(12)3-2-4-10(11)13/h2-4,8H,5-7H2,1H3

2.1.3 InChIKey

OZKUTWSPCAOXFS-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C11H13F2NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.29 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
277.05842077 g/mol
Property Name
Monoisotopic Mass
Property Value
277.05842077 g/mol
Property Name
Topological Polar Surface Area
Property Value
55 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
374
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