(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate

C5H4BrF7O3S — CID 98463151

IUPAC(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)F
InChIInChI=1S/C5H4BrF7O3S/c6-4(9,10)3(7,8)1-2-16-17(14,15)5(11,12)13/h1-2H2
InChIKeyPXQOCNLBSCJKAM-UHFFFAOYSA-N
MW357.04 g/mol
LogP2.87
Rot. Bonds5

About (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate

(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate (PubChem CID 98463151) has the molecular formula C5H4BrF7O3S and a molecular weight of 357.04 g/mol. Its IUPAC name is (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate
PubChem CID98463151
Molecular FormulaC5H4BrF7O3S
Molecular Weight357.04 g/mol
Exact Mass355.90
IUPAC Name(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)F
InChIInChI=1S/C5H4BrF7O3S/c6-4(9,10)3(7,8)1-2-16-17(14,15)5(11,12)13/h1-2H2
InChIKeyPXQOCNLBSCJKAM-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.04
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate?
The IUPAC name of (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate (CID 98463151) is (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate?
The canonical SMILES for (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate is O=S(=O)(OCCC(F)(F)C(F)(F)Br)C(F)(F)F.
What is the InChIKey of (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate?
The InChIKey is PXQOCNLBSCJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF7O3S/c6-4(9,10)3(7,8)1-2-16-17(14,15)5(11,12)13/h1-2H2.
What are the key properties of (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate?
(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate has a molecular weight of 357.04 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate is sourced from PubChem (CID 98463151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).