Cyano(phenyl)iodanium;2-methylbenzenesulfonate
PubChem CID
19100260
Structure
Molecular Formula
Synonyms
SCHEMBL9421907
Molecular Weight
401.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2007-12-04
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since MMFF94s unsupported atom valence, mixture or salt
cyano(phenyl)iodanium;2-methylbenzenesulfonate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C7H5IN.C7H8O3S/c9-6-8-7-4-2-1-3-5-7;1-6-4-2-3-5-7(6)11(8,9)10/h1-5H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
QEPJPYSFBFRHDU-UHFFFAOYSA-M
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC=CC=C1S(=O)(=O)[O-].C1=CC=C(C=C1)[I+]C#N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C14H12INO3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
401.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
400.95826 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
400.95826 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
89.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
319
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS