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CID 29787728

PubChem CID
29787728
Structure
CID 29787728_small.png
Molecular Formula
Status
Non-live
Molecular Weight
280.71 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29787728.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-chloro-5-nitrophenyl)sulfonylamino]ethylazanium

2.1.2 InChI

InChI=1S/C8H10ClN3O4S/c9-7-2-1-6(12(13)14)5-8(7)17(15,16)11-4-3-10/h1-2,5,11H,3-4,10H2/p+1

2.1.3 InChIKey

ZYLLCQRYZSTHAE-UHFFFAOYSA-O

2.1.4 SMILES

C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)NCC[NH3+])Cl

2.2 Molecular Formula

C8H11ClN3O4S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.71 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
280.0158797 g/mol
Property Name
Monoisotopic Mass
Property Value
280.0158797 g/mol
Property Name
Topological Polar Surface Area
Property Value
128 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
364
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