2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate

C6H5F9O9S3 — CID 176596575

IUPAC2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O9S3/c7-4(8,9)25(16,17)22-1-3(24-27(20,21)6(13,14)15)2-23-26(18,19)5(10,11)12/h3H,1-2H2
InChIKeyVBXNURWDGAPLTM-UHFFFAOYSA-N
MW488.28 g/mol
LogP0.95
Rot. Bonds8

About 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate

2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate (PubChem CID 176596575) has the molecular formula C6H5F9O9S3 and a molecular weight of 488.28 g/mol. Its IUPAC name is 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
PubChem CID176596575
Molecular FormulaC6H5F9O9S3
Molecular Weight488.28 g/mol
Exact Mass487.90
IUPAC Name2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O9S3/c7-4(8,9)25(16,17)22-1-3(24-27(20,21)6(13,14)15)2-23-26(18,19)5(10,11)12/h3H,1-2H2
InChIKeyVBXNURWDGAPLTM-UHFFFAOYSA-N
XLogP0.95
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The IUPAC name of 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate (CID 176596575) is 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate.
What is the SMILES notation for 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The canonical SMILES for 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate is O=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
The InChIKey is VBXNURWDGAPLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O9S3/c7-4(8,9)25(16,17)22-1-3(24-27(20,21)6(13,14)15)2-23-26(18,19)5(10,11)12/h3H,1-2H2.
What are the key properties of 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate?
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate has a molecular weight of 488.28 g/mol, XLogP of 0.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate is sourced from PubChem (CID 176596575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).