(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate

C12H18F8O4S — CID 57028588

IUPAC(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate
SMILESCCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F8O4S/c1-2-3-4-5-6-7-8-23-11(16,17)10(14,15)9(13)24-25(21,22)12(18,19)20/h9H,2-8H2,1H3
InChIKeyGDCLOVCONAWMTA-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.75
Rot. Bonds12

About (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate

(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate (PubChem CID 57028588) has the molecular formula C12H18F8O4S and a molecular weight of 410.32 g/mol. Its IUPAC name is (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate
PubChem CID57028588
Molecular FormulaC12H18F8O4S
Molecular Weight410.32 g/mol
Exact Mass410.08
IUPAC Name(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate
SMILESCCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F8O4S/c1-2-3-4-5-6-7-8-23-11(16,17)10(14,15)9(13)24-25(21,22)12(18,19)20/h9H,2-8H2,1H3
InChIKeyGDCLOVCONAWMTA-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Octyl triflate
CID 10869071
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
Nonyltriflate
CID 21785764
10-(Trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
CID 12642205
Methanesulfonic acid, trifluoro-, decyl ester
CID 10880793
Methanesulfonic acid, trifluoro-, tetradecyl ester
CID 11078519
1-Methanesulfonyloxy-5,5,6,6,7,7,8,8,8-nonafluorooctane
CID 12015788
1-Methanesulfonyloxy-7,7,8,8,8-pentafluorooctane
CID 18544009
Octyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995411
[2,2,3,3-Tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)propyl] trifluoromethanesulfonate
CID 18995427
[2,2,3,3-Tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)propyl] trifluoromethanesulfonate
CID 18995437
Decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995448

Frequently Asked Questions

What is the IUPAC name of (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate?
The IUPAC name of (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate (CID 57028588) is (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate?
The canonical SMILES for (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate is CCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate?
The InChIKey is GDCLOVCONAWMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8O4S/c1-2-3-4-5-6-7-8-23-11(16,17)10(14,15)9(13)24-25(21,22)12(18,19)20/h9H,2-8H2,1H3.
What are the key properties of (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate?
(1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate has a molecular weight of 410.32 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,3,3-pentafluoro-3-octoxypropyl) trifluoromethanesulfonate is sourced from PubChem (CID 57028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).