3-methylbutyl trifluoromethanesulfonate

C6H11F3O3S — CID 86161690

IUPAC3-methylbutyl trifluoromethanesulfonate
SMILESCC(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2)3-4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyAVQPKFFKNUZVPK-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.90
Rot. Bonds4

About 3-methylbutyl trifluoromethanesulfonate

3-methylbutyl trifluoromethanesulfonate (PubChem CID 86161690) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 3-methylbutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methylbutyl trifluoromethanesulfonate
PubChem CID86161690
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name3-methylbutyl trifluoromethanesulfonate
SMILESCC(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-5(2)3-4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyAVQPKFFKNUZVPK-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylbutyl trifluoromethanesulfonate?
The IUPAC name of 3-methylbutyl trifluoromethanesulfonate (CID 86161690) is 3-methylbutyl trifluoromethanesulfonate.
What is the SMILES notation for 3-methylbutyl trifluoromethanesulfonate?
The canonical SMILES for 3-methylbutyl trifluoromethanesulfonate is CC(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methylbutyl trifluoromethanesulfonate?
The InChIKey is AVQPKFFKNUZVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-5(2)3-4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl trifluoromethanesulfonate?
3-methylbutyl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl trifluoromethanesulfonate is sourced from PubChem (CID 86161690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).