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CID 53917373

PubChem CID
53917373
Structure
CID 53917373_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
346.8 g/mol
Dates
  • Create:
    2011-12-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53917373.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonyl chloride

2.1.2 InChI

InChI=1S/C16H11ClN2O3S/c17-23(21,22)13-8-6-12(7-9-13)18-19-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,18H

2.1.3 InChIKey

ZSCXJMFNOSDRML-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C2C(=C1)C=CC(=O)C2=NNC3=CC=C(C=C3)S(=O)(=O)Cl

2.2 Molecular Formula

C16H11ClN2O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.8 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
346.0178911 g/mol
Property Name
Monoisotopic Mass
Property Value
346.0178911 g/mol
Property Name
Topological Polar Surface Area
Property Value
84 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
616
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS