4-bromobutyl trifluoromethanesulfonate

C5H8BrF3O3S — CID 10913083

IUPAC4-bromobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCBr)C(F)(F)F
InChIInChI=1S/C5H8BrF3O3S/c6-3-1-2-4-12-13(10,11)5(7,8)9/h1-4H2
InChIKeyXYNAPWUENKJWHO-UHFFFAOYSA-N
MW285.08 g/mol
LogP2.03
Rot. Bonds5

About 4-bromobutyl trifluoromethanesulfonate

4-bromobutyl trifluoromethanesulfonate (PubChem CID 10913083) has the molecular formula C5H8BrF3O3S and a molecular weight of 285.08 g/mol. Its IUPAC name is 4-bromobutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-bromobutyl trifluoromethanesulfonate
PubChem CID10913083
Molecular FormulaC5H8BrF3O3S
Molecular Weight285.08 g/mol
Exact Mass283.93
IUPAC Name4-bromobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCBr)C(F)(F)F
InChIInChI=1S/C5H8BrF3O3S/c6-3-1-2-4-12-13(10,11)5(7,8)9/h1-4H2
InChIKeyXYNAPWUENKJWHO-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.08
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-bromobutyl trifluoromethanesulfonate?
The IUPAC name of 4-bromobutyl trifluoromethanesulfonate (CID 10913083) is 4-bromobutyl trifluoromethanesulfonate.
What is the SMILES notation for 4-bromobutyl trifluoromethanesulfonate?
The canonical SMILES for 4-bromobutyl trifluoromethanesulfonate is O=S(=O)(OCCCCBr)C(F)(F)F.
What is the InChIKey of 4-bromobutyl trifluoromethanesulfonate?
The InChIKey is XYNAPWUENKJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrF3O3S/c6-3-1-2-4-12-13(10,11)5(7,8)9/h1-4H2.
What are the key properties of 4-bromobutyl trifluoromethanesulfonate?
4-bromobutyl trifluoromethanesulfonate has a molecular weight of 285.08 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl trifluoromethanesulfonate is sourced from PubChem (CID 10913083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).