[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C15H10F6O6S2 — CID 15213985

IUPAC[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H10F6O6S2/c1-9-5-2-3-6-10(9)13-11(26-28(22,23)14(16,17)18)7-4-8-12(13)27-29(24,25)15(19,20)21/h2-8H,1H3
InChIKeyXQCZRVBFTSTMRE-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.12
Rot. Bonds5

About [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 15213985) has the molecular formula C15H10F6O6S2 and a molecular weight of 464.36 g/mol. Its IUPAC name is [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID15213985
Molecular FormulaC15H10F6O6S2
Molecular Weight464.36 g/mol
Exact Mass463.98
IUPAC Name[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H10F6O6S2/c1-9-5-2-3-6-10(9)13-11(26-28(22,23)14(16,17)18)7-4-8-12(13)27-29(24,25)15(19,20)21/h2-8H,1H3
InChIKeyXQCZRVBFTSTMRE-UHFFFAOYSA-N
XLogP4.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.12
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

ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
(2-dibenzothiophen-4-yl-3-methylphenyl) trifluoromethanesulfonate
CID 58050236
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
(16-diphenylphosphanyltetraphenylen-1-yl) trifluoromethanesulfonate
CID 72749670
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(2-quinolin-8-ylphenyl) trifluoromethanesulfonate
CID 87290128
3-[2-fluoro-3-(trifluoromethylsulfonyloxy)phenyl]-2-methylbenzoic acid
CID 90271145
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 15213985) is [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is Cc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is XQCZRVBFTSTMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O6S2/c1-9-5-2-3-6-10(9)13-11(26-28(22,23)14(16,17)18)7-4-8-12(13)27-29(24,25)15(19,20)21/h2-8H,1H3.
What are the key properties of [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 464.36 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15213985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).