4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium

C16H17F3IO5S+ — CID 101085180

IUPAC4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESO=S(=O)(Oc1ccc([I+]C#CCCOC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C16H17F3IO5S/c17-16(18,19)26(21,22)25-14-8-6-13(7-9-14)20-10-2-4-12-24-15-5-1-3-11-23-15/h6-9,15H,1,3-5,11-12H2/q+1
InChIKeyANPPXRGPLSAUFQ-UHFFFAOYSA-N
MW505.27 g/mol
LogP0.07
Rot. Bonds6

About 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium

4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium (PubChem CID 101085180) has the molecular formula C16H17F3IO5S+ and a molecular weight of 505.27 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium.

Molecular Properties

Compound Name4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
PubChem CID101085180
Molecular FormulaC16H17F3IO5S+
Molecular Weight505.27 g/mol
Exact Mass504.98
IUPAC Name4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
SMILESO=S(=O)(Oc1ccc([I+]C#CCCOC2CCCCO2)cc1)C(F)(F)F
InChIInChI=1S/C16H17F3IO5S/c17-16(18,19)26(21,22)25-14-8-6-13(7-9-14)20-10-2-4-12-24-15-5-1-3-11-23-15/h6-9,15H,1,3-5,11-12H2/q+1
InChIKeyANPPXRGPLSAUFQ-UHFFFAOYSA-N
XLogP0.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-oxan-2-yl]oxypent-2-yn-1-ol
CID 99460007
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
CID 115034304
(2S)-1-(4-fluorophenoxy)-5-methyl-9-(oxan-2-yloxy)non-6-yn-2-ol
CID 59048733
2-(2-phenoxyethoxy)oxane
CID 11736193
8-(oxan-2-yloxy)oct-2-yn-1-ol
CID 20521626
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
dimethyl-[4-(oxan-2-yloxy)but-1-ynyl]-(3,3,3-trifluoropropyl)silane
CID 22717499
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 134878268
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-[4-(oxan-2-yloxy)butoxy]benzoate
CID 22152020
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The IUPAC name of 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium (CID 101085180) is 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium.
What is the SMILES notation for 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The canonical SMILES for 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium is O=S(=O)(Oc1ccc([I+]C#CCCOC2CCCCO2)cc1)C(F)(F)F.
What is the InChIKey of 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
The InChIKey is ANPPXRGPLSAUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3IO5S/c17-16(18,19)26(21,22)25-14-8-6-13(7-9-14)20-10-2-4-12-24-15-5-1-3-11-23-15/h6-9,15H,1,3-5,11-12H2/q+1.
What are the key properties of 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium?
4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium has a molecular weight of 505.27 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium is sourced from PubChem (CID 101085180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).