[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C37H20F12O6S2 — CID 59859031

IUPAC[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C37H20F12O6S2/c38-34(39,40)33(35(41,42)43,29-11-5-21(6-12-29)23-1-3-27-19-31(15-9-25(27)17-23)54-56(50,51)36(44,45)46)30-13-7-22(8-14-30)24-2-4-28-20-32(16-10-26(28)18-24)55-57(52,53)37(47,48)49/h1-20H
InChIKeySGAUMSGQSJENJU-UHFFFAOYSA-N
MW852.67 g/mol
LogP11.19
Rot. Bonds8

About [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 59859031) has the molecular formula C37H20F12O6S2 and a molecular weight of 852.67 g/mol. Its IUPAC name is [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID59859031
Molecular FormulaC37H20F12O6S2
Molecular Weight852.67 g/mol
Exact Mass852.05
IUPAC Name[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C37H20F12O6S2/c38-34(39,40)33(35(41,42)43,29-11-5-21(6-12-29)23-1-3-27-19-31(15-9-25(27)17-23)54-56(50,51)36(44,45)46)30-13-7-22(8-14-30)24-2-4-28-20-32(16-10-26(28)18-24)55-57(52,53)37(47,48)49/h1-20H
InChIKeySGAUMSGQSJENJU-UHFFFAOYSA-N
XLogP11.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.67
LogP ≤ 511.19
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-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 59859031) is [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccc(C(c4ccc(-c5ccc6cc(OS(=O)(=O)C(F)(F)F)ccc6c5)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SGAUMSGQSJENJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F12O6S2/c38-34(39,40)33(35(41,42)43,29-11-5-21(6-12-29)23-1-3-27-19-31(15-9-25(27)17-23)54-56(50,51)36(44,45)46)30-13-7-22(8-14-30)24-2-4-28-20-32(16-10-26(28)18-24)55-57(52,53)37(47,48)49/h1-20H.
What are the key properties of [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 852.67 g/mol, XLogP of 11.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]phenyl]propan-2-yl]phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).