phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate

C16H19F6IO6S2 — CID 57372114

IUPACphenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)=C(CCC)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19F3IO3S.CHF3O3S/c1-3-8-13(19-12-10-6-5-7-11-12)14(9-4-2)22-23(20,21)15(16,17)18;2-1(3,4)8(5,6)7/h5-7,10-11H,3-4,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKRMQZYOBIGCNKP-UHFFFAOYSA-M
MW612.35 g/mol
LogP1.67
Rot. Bonds8

About phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate

phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate (PubChem CID 57372114) has the molecular formula C16H19F6IO6S2 and a molecular weight of 612.35 g/mol. Its IUPAC name is phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namephenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
PubChem CID57372114
Molecular FormulaC16H19F6IO6S2
Molecular Weight612.35 g/mol
Exact Mass611.96
IUPAC Namephenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
SMILESCCCC(OS(=O)(=O)C(F)(F)F)=C(CCC)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H19F3IO3S.CHF3O3S/c1-3-8-13(19-12-10-6-5-7-11-12)14(9-4-2)22-23(20,21)15(16,17)18;2-1(3,4)8(5,6)7/h5-7,10-11H,3-4,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyKRMQZYOBIGCNKP-UHFFFAOYSA-M
XLogP1.67
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-(trifluoromethylsulfonyloxy)hex-2-enoic acid
CID 57256420
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
CID 11734896
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]-[4-[(E)-3-chloro-2-(trifluoromethylsulfonyloxy)prop-1-enyl]iodoniophenyl]iodanium;bis(trifluoromethanesulfonate)
CID 10985972
phenyl(3,3,3-trifluoroprop-1-ynyl)iodanium;trifluoromethanesulfonate
CID 25186202
diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302

Frequently Asked Questions

What is the IUPAC name of phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate?
The IUPAC name of phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate (CID 57372114) is phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate.
What is the SMILES notation for phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate?
The canonical SMILES for phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate is CCCC(OS(=O)(=O)C(F)(F)F)=C(CCC)[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate?
The InChIKey is KRMQZYOBIGCNKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19F3IO3S.CHF3O3S/c1-3-8-13(19-12-10-6-5-7-11-12)14(9-4-2)22-23(20,21)15(16,17)18;2-1(3,4)8(5,6)7/h5-7,10-11H,3-4,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate?
phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate has a molecular weight of 612.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 57372114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).