[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate

C20H14F6I2O7S2 — CID 14909246

IUPAC[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C1=C(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)[C@H]2C=C[C@@H]1O2)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H14F6I2O7S2/c21-19(22,23)36(29,30)34-27(13-7-3-1-4-8-13)17-15-11-12-16(33-15)18(17)28(14-9-5-2-6-10-14)35-37(31,32)20(24,25)26/h1-12,15-16H/t15-,16+
InChIKeySPGBUCVYAWEHDG-IYBDPMFKSA-N
MW798.25 g/mol
LogP5.85
Rot. Bonds8

About [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate

[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate (PubChem CID 14909246) has the molecular formula C20H14F6I2O7S2 and a molecular weight of 798.25 g/mol. Its IUPAC name is [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
PubChem CID14909246
Molecular FormulaC20H14F6I2O7S2
Molecular Weight798.25 g/mol
Exact Mass797.82
IUPAC Name[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OI(C1=C(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)[C@H]2C=C[C@@H]1O2)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H14F6I2O7S2/c21-19(22,23)36(29,30)34-27(13-7-3-1-4-8-13)17-15-11-12-16(33-15)18(17)28(14-9-5-2-6-10-14)35-37(31,32)20(24,25)26/h1-12,15-16H/t15-,16+
InChIKeySPGBUCVYAWEHDG-IYBDPMFKSA-N
XLogP5.85
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.25
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-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

Frequently Asked Questions

What is the IUPAC name of [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate (CID 14909246) is [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate is O=S(=O)(OI(C1=C(I(OS(=O)(=O)C(F)(F)F)c2ccccc2)[C@H]2C=C[C@@H]1O2)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate?
The InChIKey is SPGBUCVYAWEHDG-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H14F6I2O7S2/c21-19(22,23)36(29,30)34-27(13-7-3-1-4-8-13)17-15-11-12-16(33-15)18(17)28(14-9-5-2-6-10-14)35-37(31,32)20(24,25)26/h1-12,15-16H/t15-,16+.
What are the key properties of [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate?
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate has a molecular weight of 798.25 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 14909246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).