[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate

C15H16F3IO6S — CID 134878268

IUPAC[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C#CCCOC1OCCCO1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3IO6S/c16-15(17,18)26(20,21)25-19(13-7-2-1-3-8-13)9-4-5-10-22-14-23-11-6-12-24-14/h1-3,7-8,14H,5-6,10-12H2
InChIKeyFEHRCYUCEMTJCD-UHFFFAOYSA-N
MW508.25 g/mol
LogP3.23
Rot. Bonds6

About [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate

[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134878268) has the molecular formula C15H16F3IO6S and a molecular weight of 508.25 g/mol. Its IUPAC name is [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134878268
Molecular FormulaC15H16F3IO6S
Molecular Weight508.25 g/mol
Exact Mass507.97
IUPAC Name[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C#CCCOC1OCCCO1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3IO6S/c16-15(17,18)26(20,21)25-19(13-7-2-1-3-8-13)9-4-5-10-22-14-23-11-6-12-24-14/h1-3,7-8,14H,5-6,10-12H2
InChIKeyFEHRCYUCEMTJCD-UHFFFAOYSA-N
XLogP3.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.25
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
CID 134904961
[pent-1-ynyl(phenyl)-λ3-iodanyl] methanesulfonate
CID 134894122
4-(oxan-2-yloxy)but-1-ynyl-[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 101085180
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
[2-(1,3-dioxan-2-yl)-6-methoxyphenyl] trifluoromethanesulfonate
CID 135016339
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134930402
[[(4S,5S)-2,5-diphenyl-4,5-dihydro-1,3-oxazol-4-yl]-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 135023337

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate (CID 134878268) is [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(C#CCCOC1OCCCO1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is FEHRCYUCEMTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3IO6S/c16-15(17,18)26(20,21)25-19(13-7-2-1-3-8-13)9-4-5-10-22-14-23-11-6-12-24-14/h1-3,7-8,14H,5-6,10-12H2.
What are the key properties of [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate?
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 508.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134878268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).