[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

C17H22F3IO3S — CID 134875245

IUPAC[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCCCCCCCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H22F3IO3S/c1-2-3-4-5-6-7-8-12-15-21(16-13-10-9-11-14-16)24-25(22,23)17(18,19)20/h9-11,13-14H,2-8H2,1H3
InChIKeyQMCVOBLBJNUZNC-UHFFFAOYSA-N
MW490.33 g/mol
LogP5.86
Rot. Bonds9

About [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134875245) has the molecular formula C17H22F3IO3S and a molecular weight of 490.33 g/mol. Its IUPAC name is [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134875245
Molecular FormulaC17H22F3IO3S
Molecular Weight490.33 g/mol
Exact Mass490.03
IUPAC Name[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCCCCCCCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H22F3IO3S/c1-2-3-4-5-6-7-8-12-15-21(16-13-10-9-11-14-16)24-25(22,23)17(18,19)20/h9-11,13-14H,2-8H2,1H3
InChIKeyQMCVOBLBJNUZNC-UHFFFAOYSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.33
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
CID 134894122
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 134878268
tridec-2-ynyl 2-fluorobenzoate
CID 530975
benzyl tetradec-3-ynoate
CID 12027074
oct-2-ynylsulfonylbenzene
CID 10729374
1-phenylundec-2-yne-1,1-diol
CID 166475568
tridec-1-ynylbenzene
CID 19991064
tridec-2-ynyl 2-methylbenzoate
CID 530659
N-(2-methyldodec-3-yn-2-yl)benzamide
CID 570272
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134875245) is [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is CCCCCCCCC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is QMCVOBLBJNUZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3IO3S/c1-2-3-4-5-6-7-8-12-15-21(16-13-10-9-11-14-16)24-25(22,23)17(18,19)20/h9-11,13-14H,2-8H2,1H3.
What are the key properties of [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 490.33 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134875245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).