(1-methylcyclobutyl)methyl trifluoromethanesulfonate

C7H11F3O3S — CID 99110135

IUPAC(1-methylcyclobutyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C7H11F3O3S/c1-6(3-2-4-6)5-13-14(11,12)7(8,9)10/h2-5H2,1H3
InChIKeyBQJKMJQRGNXKPM-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.04
Rot. Bonds3

About (1-methylcyclobutyl)methyl trifluoromethanesulfonate

(1-methylcyclobutyl)methyl trifluoromethanesulfonate (PubChem CID 99110135) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is (1-methylcyclobutyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylcyclobutyl)methyl trifluoromethanesulfonate
PubChem CID99110135
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name(1-methylcyclobutyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCC1
InChIInChI=1S/C7H11F3O3S/c1-6(3-2-4-6)5-13-14(11,12)7(8,9)10/h2-5H2,1H3
InChIKeyBQJKMJQRGNXKPM-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.04
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 (1-methylcyclobutyl)methyl trifluoromethanesulfonate?
The IUPAC name of (1-methylcyclobutyl)methyl trifluoromethanesulfonate (CID 99110135) is (1-methylcyclobutyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (1-methylcyclobutyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (1-methylcyclobutyl)methyl trifluoromethanesulfonate is CC1(COS(=O)(=O)C(F)(F)F)CCC1.
What is the InChIKey of (1-methylcyclobutyl)methyl trifluoromethanesulfonate?
The InChIKey is BQJKMJQRGNXKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-6(3-2-4-6)5-13-14(11,12)7(8,9)10/h2-5H2,1H3.
What are the key properties of (1-methylcyclobutyl)methyl trifluoromethanesulfonate?
(1-methylcyclobutyl)methyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 99110135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).