(3-methoxy-3-methylbutyl) trifluoromethanesulfonate

C7H13F3O4S — CID 106669365

IUPAC(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
SMILESCOC(C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O4S/c1-6(2,13-3)4-5-14-15(11,12)7(8,9)10/h4-5H2,1-3H3
InChIKeyDBHSIQMJMTXHOE-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.67
Rot. Bonds5

About (3-methoxy-3-methylbutyl) trifluoromethanesulfonate

(3-methoxy-3-methylbutyl) trifluoromethanesulfonate (PubChem CID 106669365) has the molecular formula C7H13F3O4S and a molecular weight of 250.24 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
PubChem CID106669365
Molecular FormulaC7H13F3O4S
Molecular Weight250.24 g/mol
Exact Mass250.05
IUPAC Name(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
SMILESCOC(C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O4S/c1-6(2,13-3)4-5-14-15(11,12)7(8,9)10/h4-5H2,1-3H3
InChIKeyDBHSIQMJMTXHOE-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-3-methylbutyl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-3-methylbutyl) trifluoromethanesulfonate (CID 106669365) is (3-methoxy-3-methylbutyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-3-methylbutyl) trifluoromethanesulfonate is COC(C)(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-methoxy-3-methylbutyl) trifluoromethanesulfonate?
The InChIKey is DBHSIQMJMTXHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O4S/c1-6(2,13-3)4-5-14-15(11,12)7(8,9)10/h4-5H2,1-3H3.
What are the key properties of (3-methoxy-3-methylbutyl) trifluoromethanesulfonate?
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate has a molecular weight of 250.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) trifluoromethanesulfonate is sourced from PubChem (CID 106669365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).