2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid

C10H19F3O4S — CID 175030265

IUPAC2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid
SMILESCC1(C)CCCC(C)(C)O1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H18O.CHF3O3S/c1-8(2)6-5-7-9(3,4)10-8;2-1(3,4)8(5,6)7/h5-7H2,1-4H3;(H,5,6,7)
InChIKeyHLFYLLJABYIUIT-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.14
Rot. Bonds

About 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid

2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid (PubChem CID 175030265) has the molecular formula C10H19F3O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid
PubChem CID175030265
Molecular FormulaC10H19F3O4S
Molecular Weight292.32 g/mol
Exact Mass292.10
IUPAC Name2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid
SMILESCC1(C)CCCC(C)(C)O1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H18O.CHF3O3S/c1-8(2)6-5-7-9(3,4)10-8;2-1(3,4)8(5,6)7/h5-7H2,1-4H3;(H,5,6,7)
InChIKeyHLFYLLJABYIUIT-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid?
The IUPAC name of 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid (CID 175030265) is 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid?
The canonical SMILES for 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid is CC1(C)CCCC(C)(C)O1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid?
The InChIKey is HLFYLLJABYIUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.CHF3O3S/c1-8(2)6-5-7-9(3,4)10-8;2-1(3,4)8(5,6)7/h5-7H2,1-4H3;(H,5,6,7).
What are the key properties of 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid?
2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid has a molecular weight of 292.32 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyloxane;trifluoromethanesulfonic acid is sourced from PubChem (CID 175030265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).