(2,4,6-trimethylphenyl) trifluoromethanesulfonate

C10H11F3O3S — CID 18439537

IUPAC(2,4,6-trimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C10H11F3O3S/c1-6-4-7(2)9(8(3)5-6)16-17(14,15)10(11,12)13/h4-5H,1-3H3
InChIKeyVXQHRUVOGJPQRG-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.84
Rot. Bonds2

About (2,4,6-trimethylphenyl) trifluoromethanesulfonate

(2,4,6-trimethylphenyl) trifluoromethanesulfonate (PubChem CID 18439537) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) trifluoromethanesulfonate
PubChem CID18439537
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name(2,4,6-trimethylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C10H11F3O3S/c1-6-4-7(2)9(8(3)5-6)16-17(14,15)10(11,12)13/h4-5H,1-3H3
InChIKeyVXQHRUVOGJPQRG-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.84
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 (2,4,6-trimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,4,6-trimethylphenyl) trifluoromethanesulfonate (CID 18439537) is (2,4,6-trimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,4,6-trimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,4,6-trimethylphenyl) trifluoromethanesulfonate is Cc1cc(C)c(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) trifluoromethanesulfonate?
The InChIKey is VXQHRUVOGJPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-6-4-7(2)9(8(3)5-6)16-17(14,15)10(11,12)13/h4-5H,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) trifluoromethanesulfonate?
(2,4,6-trimethylphenyl) trifluoromethanesulfonate has a molecular weight of 268.26 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 18439537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).