bis(1-fluorobutyl) sulfate

C8H16F2O4S — CID 166171780

IUPACbis(1-fluorobutyl) sulfate
SMILESCCCC(F)OS(=O)(=O)OC(F)CCC
InChIInChI=1S/C8H16F2O4S/c1-3-5-7(9)13-15(11,12)14-8(10)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXQFOOPPJRUAHIW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.46
Rot. Bonds8

About bis(1-fluorobutyl) sulfate

bis(1-fluorobutyl) sulfate (PubChem CID 166171780) has the molecular formula C8H16F2O4S and a molecular weight of 246.27 g/mol. Its IUPAC name is bis(1-fluorobutyl) sulfate.

Molecular Properties

Compound Namebis(1-fluorobutyl) sulfate
PubChem CID166171780
Molecular FormulaC8H16F2O4S
Molecular Weight246.27 g/mol
Exact Mass246.07
IUPAC Namebis(1-fluorobutyl) sulfate
SMILESCCCC(F)OS(=O)(=O)OC(F)CCC
InChIInChI=1S/C8H16F2O4S/c1-3-5-7(9)13-15(11,12)14-8(10)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyXQFOOPPJRUAHIW-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-fluorobutyl) sulfate?
The IUPAC name of bis(1-fluorobutyl) sulfate (CID 166171780) is bis(1-fluorobutyl) sulfate.
What is the SMILES notation for bis(1-fluorobutyl) sulfate?
The canonical SMILES for bis(1-fluorobutyl) sulfate is CCCC(F)OS(=O)(=O)OC(F)CCC.
What is the InChIKey of bis(1-fluorobutyl) sulfate?
The InChIKey is XQFOOPPJRUAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2O4S/c1-3-5-7(9)13-15(11,12)14-8(10)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of bis(1-fluorobutyl) sulfate?
bis(1-fluorobutyl) sulfate has a molecular weight of 246.27 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluorobutyl) sulfate is sourced from PubChem (CID 166171780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).