2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate

C11H13F3O3S — CID 101386721

IUPAC2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
SMILESCc1ccc(C(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-8-4-6-9(7-5-8)10(2,3)17-18(15,16)11(12,13)14/h4-7H,1-3H3
InChIKeyVRJNJZZYFXAKPB-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate

2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate (PubChem CID 101386721) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
PubChem CID101386721
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate
SMILESCc1ccc(C(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-8-4-6-9(7-5-8)10(2,3)17-18(15,16)11(12,13)14/h4-7H,1-3H3
InChIKeyVRJNJZZYFXAKPB-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.10
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'}

Analyze 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[difluoro-(4-methylphenyl)methyl]-4-methylbenzene
CID 14938913
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
CID 58151668
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
2-methyl-2-(4-methylphenyl)propanedioic acid
CID 67424515
1-methyl-4-[2,2,4-trifluoro-4-methyl-3-(4-methylphenyl)pentan-3-yl]benzene
CID 131994579
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate?
The IUPAC name of 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate (CID 101386721) is 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate is Cc1ccc(C(C)(C)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate?
The InChIKey is VRJNJZZYFXAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-8-4-6-9(7-5-8)10(2,3)17-18(15,16)11(12,13)14/h4-7H,1-3H3.
What are the key properties of 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate?
2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)propan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 101386721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).