2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate

C11H14F10O6S2 — CID 21102765

IUPAC2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
SMILESCC(COS(=O)(=O)CCC(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F10O6S2/c1-7(27-29(24,25)5-3-9(14,15)11(19,20)21)6-26-28(22,23)4-2-8(12,13)10(16,17)18/h7H,2-6H2,1H3
InChIKeyBGIDEALOIRPCHD-UHFFFAOYSA-N
MW496.34 g/mol
LogP3.24
Rot. Bonds11

About 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate

2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate (PubChem CID 21102765) has the molecular formula C11H14F10O6S2 and a molecular weight of 496.34 g/mol. Its IUPAC name is 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
PubChem CID21102765
Molecular FormulaC11H14F10O6S2
Molecular Weight496.34 g/mol
Exact Mass496.01
IUPAC Name2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
SMILESCC(COS(=O)(=O)CCC(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F10O6S2/c1-7(27-29(24,25)5-3-9(14,15)11(19,20)21)6-26-28(22,23)4-2-8(12,13)10(16,17)18/h7H,2-6H2,1H3
InChIKeyBGIDEALOIRPCHD-UHFFFAOYSA-N
XLogP3.24
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The IUPAC name of 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate (CID 21102765) is 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate.
What is the SMILES notation for 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The canonical SMILES for 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate is CC(COS(=O)(=O)CCC(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The InChIKey is BGIDEALOIRPCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F10O6S2/c1-7(27-29(24,25)5-3-9(14,15)11(19,20)21)6-26-28(22,23)4-2-8(12,13)10(16,17)18/h7H,2-6H2,1H3.
What are the key properties of 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate has a molecular weight of 496.34 g/mol, XLogP of 3.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,4-pentafluorobutylsulfonyloxy)propyl 3,3,4,4,4-pentafluorobutane-1-sulfonate is sourced from PubChem (CID 21102765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).