[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

C15H14F3IO3S — CID 134929766

IUPAC[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCCCCC#CC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H14F3IO3S/c1-2-3-4-5-6-10-13-19(14-11-8-7-9-12-14)22-23(20,21)15(16,17)18/h7-9,11-12H,2-4H2,1H3
InChIKeyXOSCOYAKHOBREP-UHFFFAOYSA-N
MW458.24 g/mol
LogP4.30
Rot. Bonds5

About [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate

[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134929766) has the molecular formula C15H14F3IO3S and a molecular weight of 458.24 g/mol. Its IUPAC name is [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134929766
Molecular FormulaC15H14F3IO3S
Molecular Weight458.24 g/mol
Exact Mass457.97
IUPAC Name[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCCCCC#CC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H14F3IO3S/c1-2-3-4-5-6-10-13-19(14-11-8-7-9-12-14)22-23(20,21)15(16,17)18/h7-9,11-12H,2-4H2,1H3
InChIKeyXOSCOYAKHOBREP-UHFFFAOYSA-N
XLogP4.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.24
LogP ≤ 54.30
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'}

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Related Compounds

[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 134878268
[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
CID 134894122
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[acetamido(phenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 14764337
[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
heptacosa-13,15-diynylbenzene
CID 175048871
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134930402

Frequently Asked Questions

What is the IUPAC name of [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 134929766) is [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is CCCCC#CC#CI(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is XOSCOYAKHOBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3IO3S/c1-2-3-4-5-6-10-13-19(14-11-8-7-9-12-14)22-23(20,21)15(16,17)18/h7-9,11-12H,2-4H2,1H3.
What are the key properties of [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 458.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134929766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).