2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate

C12H11F6IO3S — CID 10838299

IUPAC2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
SMILESCC(C)=C[I+]c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H11F3I.CHF3O3S/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKKXYHTXDXKPBHI-UHFFFAOYSA-M
MW476.18 g/mol
LogP0.94
Rot. Bonds2

About 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate

2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate (PubChem CID 10838299) has the molecular formula C12H11F6IO3S and a molecular weight of 476.18 g/mol. Its IUPAC name is 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
PubChem CID10838299
Molecular FormulaC12H11F6IO3S
Molecular Weight476.18 g/mol
Exact Mass475.94
IUPAC Name2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate
SMILESCC(C)=C[I+]c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H11F3I.CHF3O3S/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKKXYHTXDXKPBHI-UHFFFAOYSA-M
XLogP0.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.18
LogP ≤ 50.94
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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Related Compounds

[(Z)-2-methylhex-1-enyl]-[4-(trifluoromethyl)phenyl]iodanium
CID 100950048
bis[4-(trifluoromethyl)phenyl]phosphanium;trifluoromethanesulfonate
CID 159279842
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
CID 10985972
4-(trifluoromethyl)-N'-[4-(trifluoromethyl)phenyl]benzenesulfonohydrazide
CID 20705865
bis(4-tert-butylphenyl)iodanium;bis(trifluoromethanesulfonate);triphenylsulfanium
CID 161153054
bis[4-(trifluoromethyl)phenyl]iodanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22593445
[3,5-bis(trifluoromethyl)phenyl]-cyanoiodanium;trifluoromethanesulfonate
CID 162534473
3-methyl-N'-[4-(trifluoromethyl)phenyl]but-2-enehydrazide
CID 176904824
(2R,3R)-1-fluoro-4-methyl-2,3-bis[4-(trifluoromethyl)phenyl]-1,4-diazoniabicyclo[2.2.2]octane;bis(trifluoromethanesulfonate)
CID 140692441
bis(4-propan-2-ylphenyl)iodanium;trifluoromethanesulfonate
CID 158145244
bis(4-chlorophenyl)iodanium;trifluoromethanesulfonate
CID 22389797

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The IUPAC name of 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate (CID 10838299) is 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The canonical SMILES for 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate is CC(C)=C[I+]c1ccc(C(F)(F)F)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
The InChIKey is KKXYHTXDXKPBHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3I.CHF3O3S/c1-8(2)7-15-10-5-3-9(4-6-10)11(12,13)14;2-1(3,4)8(5,6)7/h3-7H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate?
2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate has a molecular weight of 476.18 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl-[4-(trifluoromethyl)phenyl]iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 10838299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).