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

C22H23IO6S — CID 131697920

IUPAC4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium
SMILESCOc1cc(OC)c([I+]c2ccccc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16IO3.C7H8O3S/c1-17-12-9-13(18-2)15(14(10-12)19-3)16-11-7-5-4-6-8-11;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
InChIKeyGGEMRLZODUITOC-UHFFFAOYSA-M
MW542.39 g/mol
LogP0.74
Rot. Bonds6

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

4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium (PubChem CID 131697920) has the molecular formula C22H23IO6S and a molecular weight of 542.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium
PubChem CID131697920
Molecular FormulaC22H23IO6S
Molecular Weight542.39 g/mol
Exact Mass542.03
IUPAC Name4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium
SMILESCOc1cc(OC)c([I+]c2ccccc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16IO3.C7H8O3S/c1-17-12-9-13(18-2)15(14(10-12)19-3)16-11-7-5-4-6-8-11;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
InChIKeyGGEMRLZODUITOC-UHFFFAOYSA-M
XLogP0.74
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium?
The IUPAC name of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium (CID 131697920) is 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium.
What is the SMILES notation for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium?
The canonical SMILES for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium is COc1cc(OC)c([I+]c2ccccc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium?
The InChIKey is GGEMRLZODUITOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16IO3.C7H8O3S/c1-17-12-9-13(18-2)15(14(10-12)19-3)16-11-7-5-4-6-8-11;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-trimethoxyphenyl)iodanium?
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium has a molecular weight of 542.39 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;phenyl-(2,4,6-trimethoxyphenyl)iodanium is sourced from PubChem (CID 131697920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).