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

C12H11F15O9S3 — CID 21102708

IUPAC2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)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)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O9S3/c13-7(14,10(19,20)21)3-37(28,29)34-1-6(36-39(32,33)5-9(17,18)12(25,26)27)2-35-38(30,31)4-8(15,16)11(22,23)24/h6H,1-5H2
InChIKeySQKDTCJHMAWIJY-UHFFFAOYSA-N
MW680.38 g/mol
LogP2.99
Rot. Bonds14

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

2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102708) has the molecular formula C12H11F15O9S3 and a molecular weight of 680.38 g/mol. Its IUPAC name is 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102708
Molecular FormulaC12H11F15O9S3
Molecular Weight680.38 g/mol
Exact Mass679.93
IUPAC Name2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)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)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F15O9S3/c13-7(14,10(19,20)21)3-37(28,29)34-1-6(36-39(32,33)5-9(17,18)12(25,26)27)2-35-38(30,31)4-8(15,16)11(22,23)24/h6H,1-5H2
InChIKeySQKDTCJHMAWIJY-UHFFFAOYSA-N
XLogP2.99
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102708) is 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)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)OS(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is SQKDTCJHMAWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F15O9S3/c13-7(14,10(19,20)21)3-37(28,29)34-1-6(36-39(32,33)5-9(17,18)12(25,26)27)2-35-38(30,31)4-8(15,16)11(22,23)24/h6H,1-5H2.
What are the key properties of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 680.38 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).