trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium

C7H15F3NO4S+ — CID 87208350

IUPACtrifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H14NO.CHF3O3S/c1-7(2,3)4-6-5-8-6;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyIQZRBOPLVCXUST-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.49
Rot. Bonds2

About trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium

trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium (PubChem CID 87208350) has the molecular formula C7H15F3NO4S+ and a molecular weight of 266.26 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium
PubChem CID87208350
Molecular FormulaC7H15F3NO4S+
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Nametrifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H14NO.CHF3O3S/c1-7(2,3)4-6-5-8-6;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7)/q+1;
InChIKeyIQZRBOPLVCXUST-UHFFFAOYSA-N
XLogP0.49
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium?
The IUPAC name of trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium (CID 87208350) is trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium?
The canonical SMILES for trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium is C[N+](C)(C)CC1CO1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium?
The InChIKey is IQZRBOPLVCXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14NO.CHF3O3S/c1-7(2,3)4-6-5-8-6;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7)/q+1;.
What are the key properties of trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium?
trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium has a molecular weight of 266.26 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;trimethyl(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 87208350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).