ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine

C10H15F3N2O3S — CID 91569075

IUPACethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine
SMILESCCOS(=O)(=O)C(F)(F)F.Cc1cc(C)nc(C)n1
InChIInChI=1S/C7H10N2.C3H5F3O3S/c1-5-4-6(2)9-7(3)8-5;1-2-9-10(7,8)3(4,5)6/h4H,1-3H3;2H2,1H3
InChIKeyACFHIUNFMPSRSO-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.27
Rot. Bonds2

About ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine

ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine (PubChem CID 91569075) has the molecular formula C10H15F3N2O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine.

Molecular Properties

Compound Nameethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine
PubChem CID91569075
Molecular FormulaC10H15F3N2O3S
Molecular Weight300.30 g/mol
Exact Mass300.08
IUPAC Nameethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine
SMILESCCOS(=O)(=O)C(F)(F)F.Cc1cc(C)nc(C)n1
InChIInChI=1S/C7H10N2.C3H5F3O3S/c1-5-4-6(2)9-7(3)8-5;1-2-9-10(7,8)3(4,5)6/h4H,1-3H3;2H2,1H3
InChIKeyACFHIUNFMPSRSO-UHFFFAOYSA-N
XLogP2.27
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine?
The IUPAC name of ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine (CID 91569075) is ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine.
What is the SMILES notation for ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine?
The canonical SMILES for ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine is CCOS(=O)(=O)C(F)(F)F.Cc1cc(C)nc(C)n1.
What is the InChIKey of ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine?
The InChIKey is ACFHIUNFMPSRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C3H5F3O3S/c1-5-4-6(2)9-7(3)8-5;1-2-9-10(7,8)3(4,5)6/h4H,1-3H3;2H2,1H3.
What are the key properties of ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine?
ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine has a molecular weight of 300.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl trifluoromethanesulfonate;2,4,6-trimethylpyrimidine is sourced from PubChem (CID 91569075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).