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CID 29777336

PubChem CID
29777336
Structure
CID 29777336_small.png
Molecular Formula
Status
Non-live
Molecular Weight
350.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29777336.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-amino-4-chlorophenyl)sulfonyl-(2,5-dichlorophenyl)azanide

2.1.2 InChI

InChI=1S/C12H8Cl3N2O2S/c13-7-1-3-10(15)12(5-7)17-20(18,19)8-2-4-9(14)11(16)6-8/h1-6H,16H2/q-1

2.1.3 InChIKey

ZTTXLLYWEFKIKG-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC(=C(C=C1S(=O)(=O)[N-]C2=C(C=CC(=C2)Cl)Cl)N)Cl

2.2 Molecular Formula

C12H8Cl3N2O2S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.6 g/mol
Property Name
XLogP3
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
348.937207 g/mol
Property Name
Monoisotopic Mass
Property Value
348.937207 g/mol
Property Name
Topological Polar Surface Area
Property Value
69.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
429
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