phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium

C17H23F3IO3S+ — CID 11734896

IUPACphenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
SMILESCCCCCCCC/C(=C\[I+]c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3IO3S/c1-2-3-4-5-6-10-13-16(24-25(22,23)17(18,19)20)14-21-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3/q+1/b16-14+
InChIKeyPXKDHBJYCMESTO-JQIJEIRASA-N
MW491.33 g/mol
LogP2.40
Rot. Bonds11

About phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium

phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium (PubChem CID 11734896) has the molecular formula C17H23F3IO3S+ and a molecular weight of 491.33 g/mol. Its IUPAC name is phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium.

Molecular Properties

Compound Namephenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
PubChem CID11734896
Molecular FormulaC17H23F3IO3S+
Molecular Weight491.33 g/mol
Exact Mass491.04
IUPAC Namephenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium
SMILESCCCCCCCC/C(=C\[I+]c1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H23F3IO3S/c1-2-3-4-5-6-10-13-16(24-25(22,23)17(18,19)20)14-21-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3/q+1/b16-14+
InChIKeyPXKDHBJYCMESTO-JQIJEIRASA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 150001053
phenyl-[5-(trifluoromethylsulfonyloxy)oct-4-en-4-yl]iodanium;trifluoromethanesulfonate
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[triphenyl-[(E)-undec-2-enyl]-λ5-phosphanyl] trifluoromethanesulfonate
CID 134978514
icos-2-en-3-yloxybenzene
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benzenesulfonyl docosanoate
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[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
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(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
[(E)-dec-1-enyl]-phenyliodanium
CID 10906117
[(Z)-2-ethoxynon-1-enyl]benzene
CID 134932446
azane;2-dodec-2-en-3-ylperoxyethylbenzene;sulfuric acid
CID 173272268
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]nonanamide
CID 5220374

Frequently Asked Questions

What is the IUPAC name of phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium?
The IUPAC name of phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium (CID 11734896) is phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium.
What is the SMILES notation for phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium?
The canonical SMILES for phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium is CCCCCCCC/C(=C\[I+]c1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium?
The InChIKey is PXKDHBJYCMESTO-JQIJEIRASA-N. The full InChI is InChI=1S/C17H23F3IO3S/c1-2-3-4-5-6-10-13-16(24-25(22,23)17(18,19)20)14-21-15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3/q+1/b16-14+.
What are the key properties of phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium?
phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium has a molecular weight of 491.33 g/mol, XLogP of 2.40, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(E)-2-(trifluoromethylsulfonyloxy)dec-1-enyl]iodanium is sourced from PubChem (CID 11734896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).