[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate

C23H21F4IO6S — CID 131697918

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1cc(OC)c([I+]c2ccc(F)c(C(F)(F)F)c2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H14F4IO3.C7H8O3S/c1-22-10-7-13(23-2)15(14(8-10)24-3)21-9-4-5-12(17)11(6-9)16(18,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJRLOQNMMXUNDFI-UHFFFAOYSA-M
MW628.38 g/mol
LogP1.90
Rot. Bonds6

About [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate

[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate (PubChem CID 131697918) has the molecular formula C23H21F4IO6S and a molecular weight of 628.38 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate
PubChem CID131697918
Molecular FormulaC23H21F4IO6S
Molecular Weight628.38 g/mol
Exact Mass628.00
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate
SMILESCOc1cc(OC)c([I+]c2ccc(F)c(C(F)(F)F)c2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H14F4IO3.C7H8O3S/c1-22-10-7-13(23-2)15(14(8-10)24-3)21-9-4-5-12(17)11(6-9)16(18,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJRLOQNMMXUNDFI-UHFFFAOYSA-M
XLogP1.90
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.38
LogP ≤ 51.90
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-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate (CID 131697918) is [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate is COc1cc(OC)c([I+]c2ccc(F)c(C(F)(F)F)c2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate?
The InChIKey is JRLOQNMMXUNDFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14F4IO3.C7H8O3S/c1-22-10-7-13(23-2)15(14(8-10)24-3)21-9-4-5-12(17)11(6-9)16(18,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate?
[4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate has a molecular weight of 628.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 131697918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).