[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate

C23H15F3O4S — CID 134838022

IUPAC[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C#Cc2ccc(C(=O)c3ccccc3)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H15F3O4S/c1-16-7-9-17(10-8-16)11-12-18-13-14-20(22(27)19-5-3-2-4-6-19)15-21(18)30-31(28,29)23(24,25)26/h2-10,13-15H,1H3
InChIKeySSGXLVYEFAVKKA-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.85
Rot. Bonds4

About [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate

[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate (PubChem CID 134838022) has the molecular formula C23H15F3O4S and a molecular weight of 444.43 g/mol. Its IUPAC name is [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate
PubChem CID134838022
Molecular FormulaC23H15F3O4S
Molecular Weight444.43 g/mol
Exact Mass444.06
IUPAC Name[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C#Cc2ccc(C(=O)c3ccccc3)cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H15F3O4S/c1-16-7-9-17(10-8-16)11-12-18-13-14-20(22(27)19-5-3-2-4-6-19)15-21(18)30-31(28,29)23(24,25)26/h2-10,13-15H,1H3
InChIKeySSGXLVYEFAVKKA-UHFFFAOYSA-N
XLogP4.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate (CID 134838022) is [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate is Cc1ccc(C#Cc2ccc(C(=O)c3ccccc3)cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate?
The InChIKey is SSGXLVYEFAVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O4S/c1-16-7-9-17(10-8-16)11-12-18-13-14-20(22(27)19-5-3-2-4-6-19)15-21(18)30-31(28,29)23(24,25)26/h2-10,13-15H,1H3.
What are the key properties of [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate?
[5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate has a molecular weight of 444.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-2-[2-(4-methylphenyl)ethynyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134838022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).