2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate

C16H14F20O12S4 — CID 21102678

IUPAC2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F20O12S4/c17-9(18,13(25,26)27)3-49(37,38)45-1-7(47-51(41,42)5-11(21,22)15(31,32)33)8(48-52(43,44)6-12(23,24)16(34,35)36)2-46-50(39,40)4-10(19,20)14(28,29)30/h7-8H,1-6H2
InChIKeyPPGWCTLANYAYSA-UHFFFAOYSA-N
MW906.50 g/mol
LogP3.90
Rot. Bonds19

About 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate

2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102678) has the molecular formula C16H14F20O12S4 and a molecular weight of 906.50 g/mol. Its IUPAC name is 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102678
Molecular FormulaC16H14F20O12S4
Molecular Weight906.50 g/mol
Exact Mass905.90
IUPAC Name2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C16H14F20O12S4/c17-9(18,13(25,26)27)3-49(37,38)45-1-7(47-51(41,42)5-11(21,22)15(31,32)33)8(48-52(43,44)6-12(23,24)16(34,35)36)2-46-50(39,40)4-10(19,20)14(28,29)30/h7-8H,1-6H2
InChIKeyPPGWCTLANYAYSA-UHFFFAOYSA-N
XLogP3.90
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102678) is 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is PPGWCTLANYAYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F20O12S4/c17-9(18,13(25,26)27)3-49(37,38)45-1-7(47-51(41,42)5-11(21,22)15(31,32)33)8(48-52(43,44)6-12(23,24)16(34,35)36)2-46-50(39,40)4-10(19,20)14(28,29)30/h7-8H,1-6H2.
What are the key properties of 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 906.50 g/mol, XLogP of 3.90, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).