(2-benzyl-4-methylphenyl) trifluoromethanesulfonate

C15H13F3O3S — CID 156845843

IUPAC(2-benzyl-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C15H13F3O3S/c1-11-7-8-14(21-22(19,20)15(16,17)18)13(9-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyITERUEVIHPFHIZ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.81
Rot. Bonds4

About (2-benzyl-4-methylphenyl) trifluoromethanesulfonate

(2-benzyl-4-methylphenyl) trifluoromethanesulfonate (PubChem CID 156845843) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is (2-benzyl-4-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-benzyl-4-methylphenyl) trifluoromethanesulfonate
PubChem CID156845843
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Name(2-benzyl-4-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1
InChIInChI=1S/C15H13F3O3S/c1-11-7-8-14(21-22(19,20)15(16,17)18)13(9-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyITERUEVIHPFHIZ-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.81
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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Related Compounds

4''-(Trifluoromethyl)-4-biphenylyl sulfamate
CID 15541181
(2-Methylphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 429734
4-Methylphenyl trifluoromethanesulphonate
CID 572481
[1,1'-Biphenyl]-4-yl methanesulfonate
CID 7313953
p-Tolyl 2-phenylethenesulfonate
CID 6161619
4-Methylphenyl nonafluorobutane-1-sulfonate
CID 13168749
4-(Trifluoromethyl)phenyl methanesulfonate
CID 15629018
o-Tolyl Trifluoromethanesulfonate
CID 572025
4-Biphenylyl Trifluoromethanesulfonate
CID 11077493
6-Phenyl-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729374
6-(4-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729375
6-(2-Methylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729376

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-benzyl-4-methylphenyl) trifluoromethanesulfonate (CID 156845843) is (2-benzyl-4-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-benzyl-4-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-benzyl-4-methylphenyl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cc2ccccc2)c1.
What is the InChIKey of (2-benzyl-4-methylphenyl) trifluoromethanesulfonate?
The InChIKey is ITERUEVIHPFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c1-11-7-8-14(21-22(19,20)15(16,17)18)13(9-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of (2-benzyl-4-methylphenyl) trifluoromethanesulfonate?
(2-benzyl-4-methylphenyl) trifluoromethanesulfonate has a molecular weight of 330.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 156845843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).