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CID 28715103

PubChem CID
28715103
Structure
CID 28715103_small.png
Molecular Formula
Status
Non-live
Molecular Weight
241.33 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28715103.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(cyclopropylsulfamoyl)phenyl]methyl-methylazanium

2.1.2 InChI

InChI=1S/C11H16N2O2S/c1-12-8-9-2-6-11(7-3-9)16(14,15)13-10-4-5-10/h2-3,6-7,10,12-13H,4-5,8H2,1H3/p+1

2.1.3 InChIKey

RJBVPVKHPWUZOH-UHFFFAOYSA-O

2.1.4 SMILES

C[NH2+]CC1=CC=C(C=C1)S(=O)(=O)NC2CC2

2.2 Molecular Formula

C11H17N2O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
241.33 g/mol
Property Name
XLogP3-AA
Property Value
0.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
241.10107396 g/mol
Property Name
Monoisotopic Mass
Property Value
241.10107396 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.2 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
311
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