(2,6-dimethylphenyl) trifluoromethanesulfonate

C9H9F3O3S — CID 11043286

IUPAC(2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-6-4-3-5-7(2)8(6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyALJAHPWNRXXSSU-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.53
Rot. Bonds2

About (2,6-dimethylphenyl) trifluoromethanesulfonate

(2,6-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 11043286) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is (2,6-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) trifluoromethanesulfonate
PubChem CID11043286
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name(2,6-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1cccc(C)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c1-6-4-3-5-7(2)8(6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyALJAHPWNRXXSSU-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.53
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 (2,6-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethylphenyl) trifluoromethanesulfonate (CID 11043286) is (2,6-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethylphenyl) trifluoromethanesulfonate is Cc1cccc(C)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,6-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is ALJAHPWNRXXSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-6-4-3-5-7(2)8(6)15-16(13,14)9(10,11)12/h3-5H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) trifluoromethanesulfonate?
(2,6-dimethylphenyl) trifluoromethanesulfonate has a molecular weight of 254.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11043286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).