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

C13H13F15O9S3 — CID 21102725

IUPAC3,4-bis(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)OCCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15O9S3/c14-8(15,11(20,21)22)4-38(29,30)35-2-1-7(37-40(33,34)6-10(18,19)13(26,27)28)3-36-39(31,32)5-9(16,17)12(23,24)25/h7H,1-6H2
InChIKeyFBSXOPFEAPGTCX-UHFFFAOYSA-N
MW694.41 g/mol
LogP3.38
Rot. Bonds15

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

3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21102725) has the molecular formula C13H13F15O9S3 and a molecular weight of 694.41 g/mol. Its IUPAC name is 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21102725
Molecular FormulaC13H13F15O9S3
Molecular Weight694.41 g/mol
Exact Mass693.95
IUPAC Name3,4-bis(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)OCCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C13H13F15O9S3/c14-8(15,11(20,21)22)4-38(29,30)35-2-1-7(37-40(33,34)6-10(18,19)13(26,27)28)3-36-39(31,32)5-9(16,17)12(23,24)25/h7H,1-6H2
InChIKeyFBSXOPFEAPGTCX-UHFFFAOYSA-N
XLogP3.38
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21102725) is 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 3,4-bis(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)OCCC(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 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is FBSXOPFEAPGTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F15O9S3/c14-8(15,11(20,21)22)4-38(29,30)35-2-1-7(37-40(33,34)6-10(18,19)13(26,27)28)3-36-39(31,32)5-9(16,17)12(23,24)25/h7H,1-6H2.
What are the key properties of 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
3,4-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, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21102725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).