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

C8H12F6O6S2 — CID 21102771

IUPAC3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESCC(CCOS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)5-8(12,13)14)2-3-19-21(15,16)4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyLGGXFJBZDMUCSS-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.58
Rot. Bonds8

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

3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102771) has the molecular formula C8H12F6O6S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102771
Molecular FormulaC8H12F6O6S2
Molecular Weight382.30 g/mol
Exact Mass382.00
IUPAC Name3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESCC(CCOS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)5-8(12,13)14)2-3-19-21(15,16)4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyLGGXFJBZDMUCSS-UHFFFAOYSA-N
XLogP1.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (CID 21102771) is 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is CC(CCOS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is LGGXFJBZDMUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O6S2/c1-6(20-22(17,18)5-8(12,13)14)2-3-19-21(15,16)4-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
3-(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 382.30 g/mol, XLogP of 1.58, 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)butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).