butyl trifluoromethanesulfonate

C5H9F3O3S — CID 10921660

IUPACbutyl trifluoromethanesulfonate
SMILESCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2-4H2,1H3
InChIKeySEXLAQXMAFCJCO-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.65
Rot. Bonds4

About butyl trifluoromethanesulfonate

butyl trifluoromethanesulfonate (PubChem CID 10921660) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is butyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebutyl trifluoromethanesulfonate
PubChem CID10921660
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Namebutyl trifluoromethanesulfonate
SMILESCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2-4H2,1H3
InChIKeySEXLAQXMAFCJCO-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl trifluoromethanesulfonate?
The IUPAC name of butyl trifluoromethanesulfonate (CID 10921660) is butyl trifluoromethanesulfonate.
What is the SMILES notation for butyl trifluoromethanesulfonate?
The canonical SMILES for butyl trifluoromethanesulfonate is CCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of butyl trifluoromethanesulfonate?
The InChIKey is SEXLAQXMAFCJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2-4H2,1H3.
What are the key properties of butyl trifluoromethanesulfonate?
butyl trifluoromethanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl trifluoromethanesulfonate is sourced from PubChem (CID 10921660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).