pentyl trifluoromethanesulfonate

C6H11F3O3S — CID 10987782

IUPACpentyl trifluoromethanesulfonate
SMILESCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyANZRIVVPJRPJII-UHFFFAOYSA-N
MW220.21 g/mol
LogP2.04
Rot. Bonds5

About pentyl trifluoromethanesulfonate

pentyl trifluoromethanesulfonate (PubChem CID 10987782) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is pentyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepentyl trifluoromethanesulfonate
PubChem CID10987782
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Namepentyl trifluoromethanesulfonate
SMILESCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyANZRIVVPJRPJII-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 52.04
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl trifluoromethanesulfonate?
The IUPAC name of pentyl trifluoromethanesulfonate (CID 10987782) is pentyl trifluoromethanesulfonate.
What is the SMILES notation for pentyl trifluoromethanesulfonate?
The canonical SMILES for pentyl trifluoromethanesulfonate is CCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of pentyl trifluoromethanesulfonate?
The InChIKey is ANZRIVVPJRPJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of pentyl trifluoromethanesulfonate?
pentyl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl trifluoromethanesulfonate is sourced from PubChem (CID 10987782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).