(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate

C20H16INO3S — CID 54768742

IUPAC(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#Cc1cccc([I+]c2ccccc2)c1
InChIInChI=1S/C13H9IN.C7H8O3S/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRWGKXLCQSHRKFX-UHFFFAOYSA-M
MW477.32 g/mol
LogP0.59
Rot. Bonds3

About (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate

(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 54768742) has the molecular formula C20H16INO3S and a molecular weight of 477.32 g/mol. Its IUPAC name is (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
PubChem CID54768742
Molecular FormulaC20H16INO3S
Molecular Weight477.32 g/mol
Exact Mass476.99
IUPAC Name(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.N#Cc1cccc([I+]c2ccccc2)c1
InChIInChI=1S/C13H9IN.C7H8O3S/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRWGKXLCQSHRKFX-UHFFFAOYSA-M
XLogP0.59
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
4-methylbenzenesulfonate;pyridin-1-ium-3-carbonitrile
CID 165128027
1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
CID 11386331
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
diphenyliodanium;4-fluorobenzenesulfonate
CID 22935103
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
CID 172779485
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate (CID 54768742) is (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.N#Cc1cccc([I+]c2ccccc2)c1.
What is the InChIKey of (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is RWGKXLCQSHRKFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9IN.C7H8O3S/c15-10-11-5-4-8-13(9-11)14-12-6-2-1-3-7-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate?
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 477.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 54768742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).