4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium

C22H23IO3S — CID 172789207

IUPAC4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
SMILESCc1cc(C)c([I+]c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16I.C7H8O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPIDJDGTTXOXFPZ-UHFFFAOYSA-M
MW494.39 g/mol
LogP1.64
Rot. Bonds3

About 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium

4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium (PubChem CID 172789207) has the molecular formula C22H23IO3S and a molecular weight of 494.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
PubChem CID172789207
Molecular FormulaC22H23IO3S
Molecular Weight494.39 g/mol
Exact Mass494.04
IUPAC Name4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
SMILESCc1cc(C)c([I+]c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16I.C7H8O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPIDJDGTTXOXFPZ-UHFFFAOYSA-M
XLogP1.64
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
1-benzofuran-2-yl(phenyl)iodanium;4-methylbenzenesulfonate
CID 11386331
[3-(2-phenylpropan-2-yl)phenyl]-(2,4,6-trimethylphenyl)iodanium;trifluoromethanesulfonate
CID 139269803
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
diphenyliodanium;4-fluorobenzenesulfonate
CID 22935103

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium?
The IUPAC name of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium (CID 172789207) is 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium.
What is the SMILES notation for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium?
The canonical SMILES for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium is Cc1cc(C)c([I+]c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium?
The InChIKey is PIDJDGTTXOXFPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16I.C7H8O3S/c1-11-9-12(2)15(13(3)10-11)16-14-7-5-4-6-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-10H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium?
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium has a molecular weight of 494.39 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium is sourced from PubChem (CID 172789207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).