(2-methylphenyl) trifluoromethanesulfonate

C8H7F3O3S — CID 572025

IUPAC(2-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h2-5H,1H3
InChIKeyRBOGJRXPKONDGC-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.22
Rot. Bonds2

About (2-methylphenyl) trifluoromethanesulfonate

(2-methylphenyl) trifluoromethanesulfonate (PubChem CID 572025) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is (2-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylphenyl) trifluoromethanesulfonate
PubChem CID572025
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name(2-methylphenyl) trifluoromethanesulfonate
SMILESCc1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h2-5H,1H3
InChIKeyRBOGJRXPKONDGC-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.22
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-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-methylphenyl) trifluoromethanesulfonate (CID 572025) is (2-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylphenyl) trifluoromethanesulfonate is Cc1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methylphenyl) trifluoromethanesulfonate?
The InChIKey is RBOGJRXPKONDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h2-5H,1H3.
What are the key properties of (2-methylphenyl) trifluoromethanesulfonate?
(2-methylphenyl) trifluoromethanesulfonate has a molecular weight of 240.20 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 572025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).