octyl trifluoromethanesulfonate

C9H17F3O3S — CID 10869071

IUPACoctyl trifluoromethanesulfonate
SMILESCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-3-4-5-6-7-8-15-16(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyAPYUCYRDBYSFAB-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.21
Rot. Bonds8

About octyl trifluoromethanesulfonate

octyl trifluoromethanesulfonate (PubChem CID 10869071) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is octyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameoctyl trifluoromethanesulfonate
PubChem CID10869071
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Nameoctyl trifluoromethanesulfonate
SMILESCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-2-3-4-5-6-7-8-15-16(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyAPYUCYRDBYSFAB-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.21
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 octyl trifluoromethanesulfonate?
The IUPAC name of octyl trifluoromethanesulfonate (CID 10869071) is octyl trifluoromethanesulfonate.
What is the SMILES notation for octyl trifluoromethanesulfonate?
The canonical SMILES for octyl trifluoromethanesulfonate is CCCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of octyl trifluoromethanesulfonate?
The InChIKey is APYUCYRDBYSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-2-3-4-5-6-7-8-15-16(13,14)9(10,11)12/h2-8H2,1H3.
What are the key properties of octyl trifluoromethanesulfonate?
octyl trifluoromethanesulfonate has a molecular weight of 262.29 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl trifluoromethanesulfonate is sourced from PubChem (CID 10869071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).