benzyl trifluoromethanesulfonate

C8H7F3O3S — CID 11096711

IUPACbenzyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyQHTRLHAGKRCHKW-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.05
Rot. Bonds3

About benzyl trifluoromethanesulfonate

benzyl trifluoromethanesulfonate (PubChem CID 11096711) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is benzyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebenzyl trifluoromethanesulfonate
PubChem CID11096711
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Namebenzyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyQHTRLHAGKRCHKW-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.05
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 benzyl trifluoromethanesulfonate?
The IUPAC name of benzyl trifluoromethanesulfonate (CID 11096711) is benzyl trifluoromethanesulfonate.
What is the SMILES notation for benzyl trifluoromethanesulfonate?
The canonical SMILES for benzyl trifluoromethanesulfonate is O=S(=O)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl trifluoromethanesulfonate?
The InChIKey is QHTRLHAGKRCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl trifluoromethanesulfonate?
benzyl trifluoromethanesulfonate has a molecular weight of 240.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl trifluoromethanesulfonate is sourced from PubChem (CID 11096711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).