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CID 47203484

PubChem CID
47203484
Structure
CID 47203484_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.31 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47203484.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C11H14N2O5S/c14-13(15)10-3-1-2-4-11(10)19(16,17)12-7-9-5-6-18-8-9/h1-4,9,12H,5-8H2

2.1.3 InChIKey

GCOYJIPCLDZOOI-UHFFFAOYSA-N

2.1.4 SMILES

C1COCC1CNS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]

2.2 Molecular Formula

C11H14N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.31 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
286.06234272 g/mol
Property Name
Monoisotopic Mass
Property Value
286.06234272 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
414
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
1
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