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

C13H13F15O9S3 — CID 21102694

IUPAC2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(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/C13H13F15O9S3/c1-6(36-39(31,32)4-9(16,17)12(23,24)25)7(37-40(33,34)5-10(18,19)13(26,27)28)2-35-38(29,30)3-8(14,15)11(20,21)22/h6-7H,2-5H2,1H3
InChIKeyHJKKRHYNRNCQHP-UHFFFAOYSA-N
MW694.41 g/mol
LogP3.38
Rot. Bonds14

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

2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102694) has the molecular formula C13H13F15O9S3 and a molecular weight of 694.41 g/mol. Its IUPAC name is 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102694
Molecular FormulaC13H13F15O9S3
Molecular Weight694.41 g/mol
Exact Mass693.95
IUPAC Name2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(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/C13H13F15O9S3/c1-6(36-39(31,32)4-9(16,17)12(23,24)25)7(37-40(33,34)5-10(18,19)13(26,27)28)2-35-38(29,30)3-8(14,15)11(20,21)22/h6-7H,2-5H2,1H3
InChIKeyHJKKRHYNRNCQHP-UHFFFAOYSA-N
XLogP3.38
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.41
LogP ≤ 53.38
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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Related Compounds

CID 21102677
CID 21102677
CID 21102678
CID 21102678
CID 21102679
CID 21102679
CID 21102693
CID 21102693
CID 21102695
CID 21102695
CID 21102696
CID 21102696
CID 21102707
CID 21102707
CID 21102708
CID 21102708
CID 21102709
CID 21102709
CID 21102710
CID 21102710
CID 21102724
CID 21102724
CID 21102725
CID 21102725

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102694) is 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is CC(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-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is HJKKRHYNRNCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15O9S3/c1-6(36-39(31,32)4-9(16,17)12(23,24)25)7(37-40(33,34)5-10(18,19)13(26,27)28)2-35-38(29,30)3-8(14,15)11(20,21)22/h6-7H,2-5H2,1H3.
What are the key properties of 2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
2,3-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 694.41 g/mol, XLogP of 3.38, 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)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).