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CID 39398843

PubChem CID
39398843
Structure
CID 39398843_small.png
Molecular Formula
Status
Non-live
Molecular Weight
290.74 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39398843.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(4-chloro-3-methylphenyl)sulfonyl-methylamino]propanoate

2.1.2 InChI

InChI=1S/C11H14ClNO4S/c1-8-7-9(3-4-10(8)12)18(16,17)13(2)6-5-11(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)/p-1

2.1.3 InChIKey

WQCZBGSPVSHAIS-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N(C)CCC(=O)[O-])Cl

2.2 Molecular Formula

C11H13ClNO4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
290.74 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
290.0253818 g/mol
Property Name
Monoisotopic Mass
Property Value
290.0253818 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.9 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
387
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