5-bromopentyl trifluoromethanesulfonate

C6H10BrF3O3S — CID 24975322

IUPAC5-bromopentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCBr)C(F)(F)F
InChIInChI=1S/C6H10BrF3O3S/c7-4-2-1-3-5-13-14(11,12)6(8,9)10/h1-5H2
InChIKeyRCIBRQVRJJZMIM-UHFFFAOYSA-N
MW299.11 g/mol
LogP2.42
Rot. Bonds6

About 5-bromopentyl trifluoromethanesulfonate

5-bromopentyl trifluoromethanesulfonate (PubChem CID 24975322) has the molecular formula C6H10BrF3O3S and a molecular weight of 299.11 g/mol. Its IUPAC name is 5-bromopentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-bromopentyl trifluoromethanesulfonate
PubChem CID24975322
Molecular FormulaC6H10BrF3O3S
Molecular Weight299.11 g/mol
Exact Mass297.95
IUPAC Name5-bromopentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCBr)C(F)(F)F
InChIInChI=1S/C6H10BrF3O3S/c7-4-2-1-3-5-13-14(11,12)6(8,9)10/h1-5H2
InChIKeyRCIBRQVRJJZMIM-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 52.42
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 5-bromopentyl trifluoromethanesulfonate?
The IUPAC name of 5-bromopentyl trifluoromethanesulfonate (CID 24975322) is 5-bromopentyl trifluoromethanesulfonate.
What is the SMILES notation for 5-bromopentyl trifluoromethanesulfonate?
The canonical SMILES for 5-bromopentyl trifluoromethanesulfonate is O=S(=O)(OCCCCCBr)C(F)(F)F.
What is the InChIKey of 5-bromopentyl trifluoromethanesulfonate?
The InChIKey is RCIBRQVRJJZMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrF3O3S/c7-4-2-1-3-5-13-14(11,12)6(8,9)10/h1-5H2.
What are the key properties of 5-bromopentyl trifluoromethanesulfonate?
5-bromopentyl trifluoromethanesulfonate has a molecular weight of 299.11 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl trifluoromethanesulfonate is sourced from PubChem (CID 24975322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).