1-cyclopropylpropyl trifluoromethanesulfonate

C7H11F3O3S — CID 102621614

IUPAC1-cyclopropylpropyl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C7H11F3O3S/c1-2-6(5-3-4-5)13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyNNSXBPZAHPLFSW-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.04
Rot. Bonds4

About 1-cyclopropylpropyl trifluoromethanesulfonate

1-cyclopropylpropyl trifluoromethanesulfonate (PubChem CID 102621614) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 1-cyclopropylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-cyclopropylpropyl trifluoromethanesulfonate
PubChem CID102621614
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name1-cyclopropylpropyl trifluoromethanesulfonate
SMILESCCC(OS(=O)(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C7H11F3O3S/c1-2-6(5-3-4-5)13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3
InChIKeyNNSXBPZAHPLFSW-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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-cyclopropylpropyl trifluoromethanesulfonate?
The IUPAC name of 1-cyclopropylpropyl trifluoromethanesulfonate (CID 102621614) is 1-cyclopropylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 1-cyclopropylpropyl trifluoromethanesulfonate?
The canonical SMILES for 1-cyclopropylpropyl trifluoromethanesulfonate is CCC(OS(=O)(=O)C(F)(F)F)C1CC1.
What is the InChIKey of 1-cyclopropylpropyl trifluoromethanesulfonate?
The InChIKey is NNSXBPZAHPLFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-2-6(5-3-4-5)13-14(11,12)7(8,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 1-cyclopropylpropyl trifluoromethanesulfonate?
1-cyclopropylpropyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 102621614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).