(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate

C14H22F8O4S — CID 57113878

IUPAC(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
SMILESCCCCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F8O4S/c1-2-3-4-5-6-7-8-9-10-25-13(18,19)12(16,17)11(15)26-27(23,24)14(20,21)22/h11H,2-10H2,1H3
InChIKeyQQAXWIKSIXUAPF-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.53
Rot. Bonds14

About (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate

(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate (PubChem CID 57113878) has the molecular formula C14H22F8O4S and a molecular weight of 438.38 g/mol. Its IUPAC name is (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
PubChem CID57113878
Molecular FormulaC14H22F8O4S
Molecular Weight438.38 g/mol
Exact Mass438.11
IUPAC Name(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate
SMILESCCCCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H22F8O4S/c1-2-3-4-5-6-7-8-9-10-25-13(18,19)12(16,17)11(15)26-27(23,24)14(20,21)22/h11H,2-10H2,1H3
InChIKeyQQAXWIKSIXUAPF-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.53
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 (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The IUPAC name of (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate (CID 57113878) is (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The canonical SMILES for (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate is CCCCCCCCCCOC(F)(F)C(F)(F)C(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
The InChIKey is QQAXWIKSIXUAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F8O4S/c1-2-3-4-5-6-7-8-9-10-25-13(18,19)12(16,17)11(15)26-27(23,24)14(20,21)22/h11H,2-10H2,1H3.
What are the key properties of (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate?
(3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate has a molecular weight of 438.38 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decoxy-1,2,2,3,3-pentafluoropropyl) trifluoromethanesulfonate is sourced from PubChem (CID 57113878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).