[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

C17H16F20O12S4 — CID 21102961

IUPAC[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F20O12S4/c18-10(19,14(26,27)28)5-50(38,39)46-1-9(2-47-51(40,41)6-11(20,21)15(29,30)31,3-48-52(42,43)7-12(22,23)16(32,33)34)4-49-53(44,45)8-13(24,25)17(35,36)37/h1-8H2
InChIKeyKWRHMIIIAOGMRJ-UHFFFAOYSA-N
MW920.53 g/mol
LogP4.15
Rot. Bonds20

About [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102961) has the molecular formula C17H16F20O12S4 and a molecular weight of 920.53 g/mol. Its IUPAC name is [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102961
Molecular FormulaC17H16F20O12S4
Molecular Weight920.53 g/mol
Exact Mass919.92
IUPAC Name[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C17H16F20O12S4/c18-10(19,14(26,27)28)5-50(38,39)46-1-9(2-47-51(40,41)6-11(20,21)15(29,30)31,3-48-52(42,43)7-12(22,23)16(32,33)34)4-49-53(44,45)8-13(24,25)17(35,36)37/h1-8H2
InChIKeyKWRHMIIIAOGMRJ-UHFFFAOYSA-N
XLogP4.15
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.53
LogP ≤ 54.15
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 [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102961) is [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is KWRHMIIIAOGMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F20O12S4/c18-10(19,14(26,27)28)5-50(38,39)46-1-9(2-47-51(40,41)6-11(20,21)15(29,30)31,3-48-52(42,43)7-12(22,23)16(32,33)34)4-49-53(44,45)8-13(24,25)17(35,36)37/h1-8H2.
What are the key properties of [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
[3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 920.53 g/mol, XLogP of 4.15, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).