[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate

C24H14F6I2O6S2 — CID 134904961

IUPAC[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C#Cc1ccc(C#CI(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H14F6I2O6S2/c25-23(26,27)39(33,34)37-31(21-7-3-1-4-8-21)17-15-19-11-13-20(14-12-19)16-18-32(22-9-5-2-6-10-22)38-40(35,36)24(28,29)30/h1-14H
InChIKeyJPOXSHCPSARGDN-UHFFFAOYSA-N
MW830.30 g/mol
LogP6.62
Rot. Bonds6

About [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate

[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 134904961) has the molecular formula C24H14F6I2O6S2 and a molecular weight of 830.30 g/mol. Its IUPAC name is [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID134904961
Molecular FormulaC24H14F6I2O6S2
Molecular Weight830.30 g/mol
Exact Mass829.82
IUPAC Name[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C#Cc1ccc(C#CI(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H14F6I2O6S2/c25-23(26,27)39(33,34)37-31(21-7-3-1-4-8-21)17-15-19-11-13-20(14-12-19)16-18-32(22-9-5-2-6-10-22)38-40(35,36)24(28,29)30/h1-14H
InChIKeyJPOXSHCPSARGDN-UHFFFAOYSA-N
XLogP6.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.30
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[phenyl(2-phenylethynyl)-λ3-iodanyl] methanesulfonate
CID 10873062
[dec-1-ynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134875245
[octa-1,3-diynyl(phenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134929766
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[4-(1,3-dioxan-2-yloxy)but-1-ynyl-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 134878268
[(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-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
[(E)-3-hydroxy-1-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]prop-1-en-2-yl] trifluoromethanesulfonate
CID 134930402
ethyl 2-hydrazinylidene-2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]acetate
CID 162570557
[4-[2-(4-bromophenyl)ethynyl]phenyl] trifluoromethanesulfonate
CID 10740035

Frequently Asked Questions

What is the IUPAC name of [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate (CID 134904961) is [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(C#Cc1ccc(C#CI(OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is JPOXSHCPSARGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F6I2O6S2/c25-23(26,27)39(33,34)37-31(21-7-3-1-4-8-21)17-15-19-11-13-20(14-12-19)16-18-32(22-9-5-2-6-10-22)38-40(35,36)24(28,29)30/h1-14H.
What are the key properties of [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate?
[phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 830.30 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[2-[4-[2-[phenyl(trifluoromethylsulfonyloxy)-λ3-iodanyl]ethynyl]phenyl]ethynyl]-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 134904961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).