trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium

C17H15F6IO3S — CID 117064601

IUPACtrifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium
SMILESCc1cc(C)c([I+]c2ccc(C(F)(F)F)cc2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H15F3I.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)20-14-6-4-13(5-7-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXTTMIKRDUJQRGJ-UHFFFAOYSA-M
MW540.26 g/mol
LogP1.81
Rot. Bonds2

About trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium

trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium (PubChem CID 117064601) has the molecular formula C17H15F6IO3S and a molecular weight of 540.26 g/mol. Its IUPAC name is trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium
PubChem CID117064601
Molecular FormulaC17H15F6IO3S
Molecular Weight540.26 g/mol
Exact Mass539.97
IUPAC Nametrifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium
SMILESCc1cc(C)c([I+]c2ccc(C(F)(F)F)cc2)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H15F3I.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)20-14-6-4-13(5-7-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyXTTMIKRDUJQRGJ-UHFFFAOYSA-M
XLogP1.81
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.26
LogP ≤ 51.81
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium?
The IUPAC name of trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium (CID 117064601) is trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium.
What is the SMILES notation for trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium?
The canonical SMILES for trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium is Cc1cc(C)c([I+]c2ccc(C(F)(F)F)cc2)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium?
The InChIKey is XTTMIKRDUJQRGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15F3I.CHF3O3S/c1-10-8-11(2)15(12(3)9-10)20-14-6-4-13(5-7-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium?
trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium has a molecular weight of 540.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)iodanium is sourced from PubChem (CID 117064601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).