[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate

C27H18F6O6S2 — CID 11534583

IUPAC[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H18F6O6S2/c28-26(29,30)40(34,35)38-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(18-14-22)39-41(36,37)27(31,32)33/h1-18H
InChIKeyWWPFSJJCFQQYKR-UHFFFAOYSA-N
MW616.56 g/mol
LogP6.53
Rot. Bonds8

About [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate

[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate (PubChem CID 11534583) has the molecular formula C27H18F6O6S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate
PubChem CID11534583
Molecular FormulaC27H18F6O6S2
Molecular Weight616.56 g/mol
Exact Mass616.04
IUPAC Name[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C27H18F6O6S2/c28-26(29,30)40(34,35)38-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(18-14-22)39-41(36,37)27(31,32)33/h1-18H
InChIKeyWWPFSJJCFQQYKR-UHFFFAOYSA-N
XLogP6.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 56.53
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate (CID 11534583) is [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WWPFSJJCFQQYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O6S2/c28-26(29,30)40(34,35)38-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19,20-9-5-2-6-10-20)22-13-17-24(18-14-22)39-41(36,37)27(31,32)33/h1-18H.
What are the key properties of [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate?
[4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 616.56 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[diphenyl-[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11534583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).