1-fluorooctan-2-yl trifluoromethanesulfonate

C9H16F4O3S — CID 139775896

IUPAC1-fluorooctan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(CF)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F4O3S/c1-2-3-4-5-6-8(7-10)16-17(14,15)9(11,12)13/h8H,2-7H2,1H3
InChIKeyYVTDFAWRTZZCAU-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.16
Rot. Bonds8

About 1-fluorooctan-2-yl trifluoromethanesulfonate

1-fluorooctan-2-yl trifluoromethanesulfonate (PubChem CID 139775896) has the molecular formula C9H16F4O3S and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-fluorooctan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-fluorooctan-2-yl trifluoromethanesulfonate
PubChem CID139775896
Molecular FormulaC9H16F4O3S
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-fluorooctan-2-yl trifluoromethanesulfonate
SMILESCCCCCCC(CF)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F4O3S/c1-2-3-4-5-6-8(7-10)16-17(14,15)9(11,12)13/h8H,2-7H2,1H3
InChIKeyYVTDFAWRTZZCAU-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.16
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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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
CID 15343311
1-(Perfluorooctyl)nonanol sulfate sodium
CID 138395041
Octyl triflate
CID 10869071
Octadecyl triflate
CID 10916438
Methanesulfonic acid, trifluoro-, hexadecyl ester
CID 11014229
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Nonyltriflate
CID 21785764
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808
Nonan-5-yl trifluoromethanesulfonate
CID 12181953

Frequently Asked Questions

What is the IUPAC name of 1-fluorooctan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1-fluorooctan-2-yl trifluoromethanesulfonate (CID 139775896) is 1-fluorooctan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1-fluorooctan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1-fluorooctan-2-yl trifluoromethanesulfonate is CCCCCCC(CF)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-fluorooctan-2-yl trifluoromethanesulfonate?
The InChIKey is YVTDFAWRTZZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F4O3S/c1-2-3-4-5-6-8(7-10)16-17(14,15)9(11,12)13/h8H,2-7H2,1H3.
What are the key properties of 1-fluorooctan-2-yl trifluoromethanesulfonate?
1-fluorooctan-2-yl trifluoromethanesulfonate has a molecular weight of 280.28 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 139775896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).