10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate

C12H20F6O6S2 — CID 12642205

IUPAC10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c13-11(14,15)25(19,20)23-9-7-5-3-1-2-4-6-8-10-24-26(21,22)12(16,17)18/h1-10H2
InChIKeyUIHCKJWPNUXRKU-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.84
Rot. Bonds13

About 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate

10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate (PubChem CID 12642205) has the molecular formula C12H20F6O6S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate.

Molecular Properties

Compound Name10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
PubChem CID12642205
Molecular FormulaC12H20F6O6S2
Molecular Weight438.41 g/mol
Exact Mass438.06
IUPAC Name10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c13-11(14,15)25(19,20)23-9-7-5-3-1-2-4-6-8-10-24-26(21,22)12(16,17)18/h1-10H2
InChIKeyUIHCKJWPNUXRKU-UHFFFAOYSA-N
XLogP3.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl trifluoromethanesulfonate
CID 11016909
Octyl triflate
CID 10869071
Octadecyl triflate
CID 10916438
Methanesulfonic acid, trifluoro-, hexadecyl ester
CID 11014229
Trifluoromethanesulfonic acid dodecyl ester
CID 11056250
6-(Trifluoromethylsulfonyloxy)hexyl trifluoromethanesulfonate
CID 15815068
Nonyltriflate
CID 21785764
Trifluoromethanesulfonic acid 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl ester
CID 11294899
1-(Trifluoromethylsulfonyloxy)octyl trifluoromethanesulfonate
CID 10960565
1,2-Bis(trifluoromethylsulfonyloxy)heptane
CID 15496692
Lithium perfluorooctane sulfonate-lithium dodecyl sulfate
CID 129725763
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl trifluoromethanesulfonate
CID 134877808

Frequently Asked Questions

What is the IUPAC name of 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The IUPAC name of 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate (CID 12642205) is 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate.
What is the SMILES notation for 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The canonical SMILES for 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate is O=S(=O)(OCCCCCCCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The InChIKey is UIHCKJWPNUXRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O6S2/c13-11(14,15)25(19,20)23-9-7-5-3-1-2-4-6-8-10-24-26(21,22)12(16,17)18/h1-10H2.
What are the key properties of 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate has a molecular weight of 438.41 g/mol, XLogP of 3.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate is sourced from PubChem (CID 12642205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).