2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate

C13H12F16O6S2 — CID 21102758

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H12F16O6S2/c1-5(35-37(32,33)4-9(20,21)13(28,29)11(24,25)7(16)17)2-34-36(30,31)3-8(18,19)12(26,27)10(22,23)6(14)15/h5-7H,2-4H2,1H3
InChIKeyDGICRSFBCLTYIH-UHFFFAOYSA-N
MW632.33 g/mol
LogP4.41
Rot. Bonds15

About 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate

2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate (PubChem CID 21102758) has the molecular formula C13H12F16O6S2 and a molecular weight of 632.33 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate
PubChem CID21102758
Molecular FormulaC13H12F16O6S2
Molecular Weight632.33 g/mol
Exact Mass631.98
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C13H12F16O6S2/c1-5(35-37(32,33)4-9(20,21)13(28,29)11(24,25)7(16)17)2-34-36(30,31)3-8(18,19)12(26,27)10(22,23)6(14)15/h5-7H,2-4H2,1H3
InChIKeyDGICRSFBCLTYIH-UHFFFAOYSA-N
XLogP4.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.33
LogP ≤ 54.41
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'}

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Related Compounds

2,2-Difluoro-2-[2-fluoro-2-(1-fluoropentan-2-yloxy)ethoxy]ethanesulfonyl fluoride
CID 20676893
1,1,1,3,3,3-Hexafluoropropan-2-yl butane-2-sulfonate
CID 20811119
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(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102696
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
2,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102710
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate (CID 21102758) is 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate is CC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate?
The InChIKey is DGICRSFBCLTYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F16O6S2/c1-5(35-37(32,33)4-9(20,21)13(28,29)11(24,25)7(16)17)2-34-36(30,31)3-8(18,19)12(26,27)10(22,23)6(14)15/h5-7H,2-4H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate?
2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate has a molecular weight of 632.33 g/mol, XLogP of 4.41, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5-octafluoropentylsulfonyloxy)propyl 2,2,3,3,4,4,5,5-octafluoropentane-1-sulfonate is sourced from PubChem (CID 21102758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).