trifluoromethanesulfonate;2,4,6-trimethylpyrylium

C9H11F3O4S — CID 15845575

IUPACtrifluoromethanesulfonate;2,4,6-trimethylpyrylium
SMILESCc1cc(C)[o+]c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H11O.CHF3O3S/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFCPRZFWDVUXXNH-UHFFFAOYSA-M
MW272.24 g/mol
LogP2.54
Rot. Bonds

About trifluoromethanesulfonate;2,4,6-trimethylpyrylium

trifluoromethanesulfonate;2,4,6-trimethylpyrylium (PubChem CID 15845575) has the molecular formula C9H11F3O4S and a molecular weight of 272.24 g/mol. Its IUPAC name is trifluoromethanesulfonate;2,4,6-trimethylpyrylium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;2,4,6-trimethylpyrylium
PubChem CID15845575
Molecular FormulaC9H11F3O4S
Molecular Weight272.24 g/mol
Exact Mass272.03
IUPAC Nametrifluoromethanesulfonate;2,4,6-trimethylpyrylium
SMILESCc1cc(C)[o+]c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H11O.CHF3O3S/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyFCPRZFWDVUXXNH-UHFFFAOYSA-M
XLogP2.54
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;2,4,6-trimethylpyrylium?
The IUPAC name of trifluoromethanesulfonate;2,4,6-trimethylpyrylium (CID 15845575) is trifluoromethanesulfonate;2,4,6-trimethylpyrylium.
What is the SMILES notation for trifluoromethanesulfonate;2,4,6-trimethylpyrylium?
The canonical SMILES for trifluoromethanesulfonate;2,4,6-trimethylpyrylium is Cc1cc(C)[o+]c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;2,4,6-trimethylpyrylium?
The InChIKey is FCPRZFWDVUXXNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11O.CHF3O3S/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;2,4,6-trimethylpyrylium?
trifluoromethanesulfonate;2,4,6-trimethylpyrylium has a molecular weight of 272.24 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;2,4,6-trimethylpyrylium is sourced from PubChem (CID 15845575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).