[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate

C15H17F3O3S — CID 543872

IUPAC[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
SMILESCC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(C3(C)CC3)c2)CC1
InChIInChI=1S/C15H17F3O3S/c1-13(3-4-13)10-7-11(14(2)5-6-14)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,3-6H2,1-2H3
InChIKeyOPQMTIQVAYMIGO-UHFFFAOYSA-N
MW334.36 g/mol
LogP4.02
Rot. Bonds4

About [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate

[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate (PubChem CID 543872) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
PubChem CID543872
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Name[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
SMILESCC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(C3(C)CC3)c2)CC1
InChIInChI=1S/C15H17F3O3S/c1-13(3-4-13)10-7-11(14(2)5-6-14)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,3-6H2,1-2H3
InChIKeyOPQMTIQVAYMIGO-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 54.02
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 [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate (CID 543872) is [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate is CC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(C3(C)CC3)c2)CC1.
What is the InChIKey of [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OPQMTIQVAYMIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-13(3-4-13)10-7-11(14(2)5-6-14)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,3-6H2,1-2H3.
What are the key properties of [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate?
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate has a molecular weight of 334.36 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 543872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).