[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate

C26H16F6O6S2 — CID 118249513

IUPAC[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)37-19-13-9-17(10-14-19)21-5-1-3-7-23(21)24-8-4-2-6-22(24)18-11-15-20(16-12-18)38-40(35,36)26(30,31)32/h1-16H
InChIKeyVFLRNQWWBOGIAB-UHFFFAOYSA-N
MW602.53 g/mol
LogP7.14
Rot. Bonds7

About [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate

[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 118249513) has the molecular formula C26H16F6O6S2 and a molecular weight of 602.53 g/mol. Its IUPAC name is [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID118249513
Molecular FormulaC26H16F6O6S2
Molecular Weight602.53 g/mol
Exact Mass602.03
IUPAC Name[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)37-19-13-9-17(10-14-19)21-5-1-3-7-23(21)24-8-4-2-6-22(24)18-11-15-20(16-12-18)38-40(35,36)26(30,31)32/h1-16H
InChIKeyVFLRNQWWBOGIAB-UHFFFAOYSA-N
XLogP7.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate (CID 118249513) is [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccccc2-c2ccccc2-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VFLRNQWWBOGIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6O6S2/c27-25(28,29)39(33,34)37-19-13-9-17(10-14-19)21-5-1-3-7-23(21)24-8-4-2-6-22(24)18-11-15-20(16-12-18)38-40(35,36)26(30,31)32/h1-16H.
What are the key properties of [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate?
[4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 602.53 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118249513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).