3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate

C7H10F6O6S2 — CID 21102776

IUPAC3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c8-6(9,10)4-20(14,15)18-2-1-3-19-21(16,17)5-7(11,12)13/h1-5H2
InChIKeyLUNBUFKMHBZRTQ-UHFFFAOYSA-N
MW368.27 g/mol
LogP1.19
Rot. Bonds8

About 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate

3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102776) has the molecular formula C7H10F6O6S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102776
Molecular FormulaC7H10F6O6S2
Molecular Weight368.27 g/mol
Exact Mass367.98
IUPAC Name3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H10F6O6S2/c8-6(9,10)4-20(14,15)18-2-1-3-19-21(16,17)5-7(11,12)13/h1-5H2
InChIKeyLUNBUFKMHBZRTQ-UHFFFAOYSA-N
XLogP1.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate (CID 21102776) is 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is LUNBUFKMHBZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O6S2/c8-6(9,10)4-20(14,15)18-2-1-3-19-21(16,17)5-7(11,12)13/h1-5H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 368.27 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).