[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate

C11H13F3O3S — CID 10934890

IUPAC[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-8(2)7-9-3-5-10(6-4-9)17-18(15,16)11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyPKJWTXIXLYRBHS-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.11
Rot. Bonds4

About [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate

[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate (PubChem CID 10934890) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate
PubChem CID10934890
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate
SMILESCC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-8(2)7-9-3-5-10(6-4-9)17-18(15,16)11(12,13)14/h3-6,8H,7H2,1-2H3
InChIKeyPKJWTXIXLYRBHS-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.11
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 [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate (CID 10934890) is [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate is CC(C)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
The InChIKey is PKJWTXIXLYRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-8(2)7-9-3-5-10(6-4-9)17-18(15,16)11(12,13)14/h3-6,8H,7H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate?
[4-(2-methylpropyl)phenyl] trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 10934890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).