[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate

C36H24F6O6S2 — CID 59412889

IUPAC[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2c1-c1c(C)ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc12
InChIInChI=1S/C36H24F6O6S2/c1-21-9-11-23-13-15-27(25-5-3-7-29(17-25)47-49(43,44)35(37,38)39)19-31(23)33(21)34-22(2)10-12-24-14-16-28(20-32(24)34)26-6-4-8-30(18-26)48-50(45,46)36(40,41)42/h3-20H,1-2H3
InChIKeyRSKFOKKMFHLSSK-UHFFFAOYSA-N
MW730.70 g/mol
LogP10.07
Rot. Bonds7

About [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate

[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 59412889) has the molecular formula C36H24F6O6S2 and a molecular weight of 730.70 g/mol. Its IUPAC name is [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID59412889
Molecular FormulaC36H24F6O6S2
Molecular Weight730.70 g/mol
Exact Mass730.09
IUPAC Name[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2c1-c1c(C)ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc12
InChIInChI=1S/C36H24F6O6S2/c1-21-9-11-23-13-15-27(25-5-3-7-29(17-25)47-49(43,44)35(37,38)39)19-31(23)33(21)34-22(2)10-12-24-14-16-28(20-32(24)34)26-6-4-8-30(18-26)48-50(45,46)36(40,41)42/h3-20H,1-2H3
InChIKeyRSKFOKKMFHLSSK-UHFFFAOYSA-N
XLogP10.07
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 510.07
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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Related Compounds

[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
(7-phenyltriphenylen-2-yl) trifluoromethanesulfonate
CID 88923382
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
CID 144792078
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
2,11-bis(3-phenylphenyl)triphenylene;(11-methylsulfonyloxytriphenylen-2-yl) trifluoromethanesulfonate;(3-phenylphenyl)boronic acid
CID 159757628
methyl 7-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545465
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975
[6-[3-(4-cyanophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 88994765
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
[6-[4-(4-fluorophenyl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 166850280
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574

Frequently Asked Questions

What is the IUPAC name of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate (CID 59412889) is [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate is Cc1ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2c1-c1c(C)ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc12.
What is the InChIKey of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RSKFOKKMFHLSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F6O6S2/c1-21-9-11-23-13-15-27(25-5-3-7-29(17-25)47-49(43,44)35(37,38)39)19-31(23)33(21)34-22(2)10-12-24-14-16-28(20-32(24)34)26-6-4-8-30(18-26)48-50(45,46)36(40,41)42/h3-20H,1-2H3.
What are the key properties of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 730.70 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59412889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).