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

C23H22F3IO6S — CID 131697921

IUPAC4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium
SMILESCOc1cc(OC)c([I+]c2ccc(C(F)(F)F)cc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H15F3IO3.C7H8O3S/c1-21-12-8-13(22-2)15(14(9-12)23-3)20-11-6-4-10(5-7-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRTMJODUYHFSMBJ-UHFFFAOYSA-M
MW610.39 g/mol
LogP1.76
Rot. Bonds6

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

4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium (PubChem CID 131697921) has the molecular formula C23H22F3IO6S and a molecular weight of 610.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium
PubChem CID131697921
Molecular FormulaC23H22F3IO6S
Molecular Weight610.39 g/mol
Exact Mass610.01
IUPAC Name4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium
SMILESCOc1cc(OC)c([I+]c2ccc(C(F)(F)F)cc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H15F3IO3.C7H8O3S/c1-21-12-8-13(22-2)15(14(9-12)23-3)20-11-6-4-10(5-7-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRTMJODUYHFSMBJ-UHFFFAOYSA-M
XLogP1.76
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.39
LogP ≤ 51.76
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;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium?
The IUPAC name of 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium (CID 131697921) is 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium?
The canonical SMILES for 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium is COc1cc(OC)c([I+]c2ccc(C(F)(F)F)cc2)c(OC)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium?
The InChIKey is RTMJODUYHFSMBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3IO3.C7H8O3S/c1-21-12-8-13(22-2)15(14(9-12)23-3)20-11-6-4-10(5-7-11)16(17,18)19;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium?
4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium has a molecular weight of 610.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethoxyphenyl)iodanium is sourced from PubChem (CID 131697921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).