4,4,4-trifluorobutyl methanesulfonate

C5H9F3O3S — CID 22725681

IUPAC4,4,4-trifluorobutyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-12(9,10)11-4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyIMWQVSSRLXGHOO-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.31
Rot. Bonds4

About 4,4,4-trifluorobutyl methanesulfonate

4,4,4-trifluorobutyl methanesulfonate (PubChem CID 22725681) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl methanesulfonate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl methanesulfonate
PubChem CID22725681
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name4,4,4-trifluorobutyl methanesulfonate
SMILESCS(=O)(=O)OCCCC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-12(9,10)11-4-2-3-5(6,7)8/h2-4H2,1H3
InChIKeyIMWQVSSRLXGHOO-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutyl methanesulfonate?
The IUPAC name of 4,4,4-trifluorobutyl methanesulfonate (CID 22725681) is 4,4,4-trifluorobutyl methanesulfonate.
What is the SMILES notation for 4,4,4-trifluorobutyl methanesulfonate?
The canonical SMILES for 4,4,4-trifluorobutyl methanesulfonate is CS(=O)(=O)OCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl methanesulfonate?
The InChIKey is IMWQVSSRLXGHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-12(9,10)11-4-2-3-5(6,7)8/h2-4H2,1H3.
What are the key properties of 4,4,4-trifluorobutyl methanesulfonate?
4,4,4-trifluorobutyl methanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl methanesulfonate is sourced from PubChem (CID 22725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).