[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C34H20F6O6S2 — CID 23024156

IUPAC[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccccc3)ccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(-c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C34H20F6O6S2/c35-33(36,37)47(41,42)45-29-17-13-25-19-23(21-7-3-1-4-8-21)11-15-27(25)31(29)32-28-16-12-24(22-9-5-2-6-10-22)20-26(28)14-18-30(32)46-48(43,44)34(38,39)40/h1-20H
InChIKeyJKYQPEBGNOGNMY-UHFFFAOYSA-N
MW702.65 g/mol
LogP9.45
Rot. Bonds7

About [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 23024156) has the molecular formula C34H20F6O6S2 and a molecular weight of 702.65 g/mol. Its IUPAC name is [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID23024156
Molecular FormulaC34H20F6O6S2
Molecular Weight702.65 g/mol
Exact Mass702.06
IUPAC Name[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccccc3)ccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(-c3ccccc3)ccc12)C(F)(F)F
InChIInChI=1S/C34H20F6O6S2/c35-33(36,37)47(41,42)45-29-17-13-25-19-23(21-7-3-1-4-8-21)11-15-27(25)31(29)32-28-16-12-24(22-9-5-2-6-10-22)20-26(28)14-18-30(32)46-48(43,44)34(38,39)40/h1-20H
InChIKeyJKYQPEBGNOGNMY-UHFFFAOYSA-N
XLogP9.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.65
LogP ≤ 59.45
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 [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 23024156) is [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccccc3)ccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(-c3ccccc3)ccc12)C(F)(F)F.
What is the InChIKey of [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JKYQPEBGNOGNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F6O6S2/c35-33(36,37)47(41,42)45-29-17-13-25-19-23(21-7-3-1-4-8-21)11-15-27(25)31(29)32-28-16-12-24(22-9-5-2-6-10-22)20-26(28)14-18-30(32)46-48(43,44)34(38,39)40/h1-20H.
What are the key properties of [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 702.65 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenyl-1-[6-phenyl-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23024156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).