[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate

C20H15F3O3S — CID 15213979

IUPAC[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C20H15F3O3S/c1-14-8-5-6-11-16(14)19-17(15-9-3-2-4-10-15)12-7-13-18(19)26-27(24,25)20(21,22)23/h2-13H,1H3
InChIKeyOBPSASONABABFZ-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.56
Rot. Bonds4

About [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate

[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate (PubChem CID 15213979) has the molecular formula C20H15F3O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate
PubChem CID15213979
Molecular FormulaC20H15F3O3S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate
SMILESCc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C20H15F3O3S/c1-14-8-5-6-11-16(14)19-17(15-9-3-2-4-10-15)12-7-13-18(19)26-27(24,25)20(21,22)23/h2-13H,1H3
InChIKeyOBPSASONABABFZ-UHFFFAOYSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate (CID 15213979) is [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate is Cc1ccccc1-c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate?
The InChIKey is OBPSASONABABFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O3S/c1-14-8-5-6-11-16(14)19-17(15-9-3-2-4-10-15)12-7-13-18(19)26-27(24,25)20(21,22)23/h2-13H,1H3.
What are the key properties of [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate?
[2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)-3-phenylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 15213979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).