4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate

C12H6F20O3S — CID 134877808

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F20O3S/c13-4(14,2-1-3-35-36(33,34)12(30,31)32)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-3H2
InChIKeyHKWNNEQUGMYMEA-UHFFFAOYSA-N
MW610.20 g/mol
LogP6.64
Rot. Bonds11

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate (PubChem CID 134877808) has the molecular formula C12H6F20O3S and a molecular weight of 610.20 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate
PubChem CID134877808
Molecular FormulaC12H6F20O3S
Molecular Weight610.20 g/mol
Exact Mass609.97
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6F20O3S/c13-4(14,2-1-3-35-36(33,34)12(30,31)32)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-3H2
InChIKeyHKWNNEQUGMYMEA-UHFFFAOYSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.20
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
CID 15343311
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 11016909
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl nonafluorobutane-1-sulfonate
CID 10974431
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl sulfate
CID 71750811
Potassium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl sulfate
CID 71750813
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecyl nonafluorobutane-1-sulfonate
CID 91941215
Octyl triflate
CID 10869071
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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate (CID 134877808) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate is O=S(=O)(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate?
The InChIKey is HKWNNEQUGMYMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F20O3S/c13-4(14,2-1-3-35-36(33,34)12(30,31)32)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)29/h1-3H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate has a molecular weight of 610.20 g/mol, XLogP of 6.64, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl trifluoromethanesulfonate is sourced from PubChem (CID 134877808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).