2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

C11H12F12O6S2 — CID 21102759

IUPAC2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F12O6S2/c1-5(29-31(26,27)4-9(18,19)11(22,23)7(14)15)2-28-30(24,25)3-8(16,17)10(20,21)6(12)13/h5-7H,2-4H2,1H3
InChIKeyGBSHJAAHKTYGDV-UHFFFAOYSA-N
MW532.32 g/mol
LogP3.14
Rot. Bonds13

About 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (PubChem CID 21102759) has the molecular formula C11H12F12O6S2 and a molecular weight of 532.32 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
PubChem CID21102759
Molecular FormulaC11H12F12O6S2
Molecular Weight532.32 g/mol
Exact Mass531.99
IUPAC Name2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C11H12F12O6S2/c1-5(29-31(26,27)4-9(18,19)11(22,23)7(14)15)2-28-30(24,25)3-8(16,17)10(20,21)6(12)13/h5-7H,2-4H2,1H3
InChIKeyGBSHJAAHKTYGDV-UHFFFAOYSA-N
XLogP3.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

Bis(trifluoromethanesulfonic acid)butane-2,3-diyl ester
CID 85394810
1,1,1,3,3,3-Hexafluoropropan-2-yl butane-2-sulfonate
CID 20811119
2,3,4-Tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102677
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102693
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102694
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102695
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102707
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102708
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
3,4-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102724
3,4-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102725
3,4-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102726

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The IUPAC name of 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (CID 21102759) is 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.
What is the SMILES notation for 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The canonical SMILES for 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is CC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The InChIKey is GBSHJAAHKTYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F12O6S2/c1-5(29-31(26,27)4-9(18,19)11(22,23)7(14)15)2-28-30(24,25)3-8(16,17)10(20,21)6(12)13/h5-7H,2-4H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate has a molecular weight of 532.32 g/mol, XLogP of 3.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 21102759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).