[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C15H26F6O7S2 — CID 19891154

IUPAC[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCOC(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H26F6O7S2/c1-2-3-4-5-6-7-8-9-10-26-13(11-27-29(22,23)14(16,17)18)12-28-30(24,25)15(19,20)21/h13H,2-12H2,1H3
InChIKeyLKHBOXUVGFGZOI-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.24
Rot. Bonds16

About [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 19891154) has the molecular formula C15H26F6O7S2 and a molecular weight of 496.49 g/mol. Its IUPAC name is [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID19891154
Molecular FormulaC15H26F6O7S2
Molecular Weight496.49 g/mol
Exact Mass496.10
IUPAC Name[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCOC(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H26F6O7S2/c1-2-3-4-5-6-7-8-9-10-26-13(11-27-29(22,23)14(16,17)18)12-28-30(24,25)15(19,20)21/h13H,2-12H2,1H3
InChIKeyLKHBOXUVGFGZOI-UHFFFAOYSA-N
XLogP4.24
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(2R)-2,3-didodecoxypropyl] trifluoromethanesulfonate
CID 86678303
CID 6331016
CID 6331016
hexyl 2-(trifluoromethylsulfonyloxy)acetate
CID 131725253
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
1-(3,3,3-trifluoro-1-heptoxypropoxy)heptane
CID 141447005
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
3,3-dihexadecoxypropanoic acid
CID 88656990
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377

Frequently Asked Questions

What is the IUPAC name of [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 19891154) is [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is CCCCCCCCCCOC(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is LKHBOXUVGFGZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F6O7S2/c1-2-3-4-5-6-7-8-9-10-26-13(11-27-29(22,23)14(16,17)18)12-28-30(24,25)15(19,20)21/h13H,2-12H2,1H3.
What are the key properties of [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 496.49 g/mol, XLogP of 4.24, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 19891154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).