(2,5-dimethylphenyl) trifluoromethanesulfonate

C9H9F3O3S — CID 12727420

IUPAC(2,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3O3S/c1-6-3-4-7(2)8(5-6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyAEGBXNJIQUCBDD-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.53
Rot. Bonds2

About (2,5-dimethylphenyl) trifluoromethanesulfonate

(2,5-dimethylphenyl) trifluoromethanesulfonate (PubChem CID 12727420) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is (2,5-dimethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) trifluoromethanesulfonate
PubChem CID12727420
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name(2,5-dimethylphenyl) trifluoromethanesulfonate
SMILESCc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H9F3O3S/c1-6-3-4-7(2)8(5-6)15-16(13,14)9(10,11)12/h3-5H,1-2H3
InChIKeyAEGBXNJIQUCBDD-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 (2,5-dimethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2,5-dimethylphenyl) trifluoromethanesulfonate (CID 12727420) is (2,5-dimethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,5-dimethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,5-dimethylphenyl) trifluoromethanesulfonate is Cc1ccc(C)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (2,5-dimethylphenyl) trifluoromethanesulfonate?
The InChIKey is AEGBXNJIQUCBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-6-3-4-7(2)8(5-6)15-16(13,14)9(10,11)12/h3-5H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) trifluoromethanesulfonate?
(2,5-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 (2,5-dimethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 12727420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).