1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate

C12H20F6O6S2 — CID 11407975

IUPAC1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
SMILESCCCCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c1-2-3-4-5-6-7-8-9-10(23-25(19,20)11(13,14)15)24-26(21,22)12(16,17)18/h10H,2-9H2,1H3
InChIKeySYSFRUCKTFMEHN-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.19
Rot. Bonds12

About 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate

1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate (PubChem CID 11407975) has the molecular formula C12H20F6O6S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
PubChem CID11407975
Molecular FormulaC12H20F6O6S2
Molecular Weight438.41 g/mol
Exact Mass438.06
IUPAC Name1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate
SMILESCCCCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H20F6O6S2/c1-2-3-4-5-6-7-8-9-10(23-25(19,20)11(13,14)15)24-26(21,22)12(16,17)18/h10H,2-9H2,1H3
InChIKeySYSFRUCKTFMEHN-UHFFFAOYSA-N
XLogP4.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The IUPAC name of 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate (CID 11407975) is 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The canonical SMILES for 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate is CCCCCCCCCC(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
The InChIKey is SYSFRUCKTFMEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F6O6S2/c1-2-3-4-5-6-7-8-9-10(23-25(19,20)11(13,14)15)24-26(21,22)12(16,17)18/h10H,2-9H2,1H3.
What are the key properties of 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate?
1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate has a molecular weight of 438.41 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyloxy)decyl trifluoromethanesulfonate is sourced from PubChem (CID 11407975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).