2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate

C9H11F9O9S3 — CID 21102707

IUPAC2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H11F9O9S3/c10-7(11,12)3-28(19,20)25-1-6(27-30(23,24)5-9(16,17)18)2-26-29(21,22)4-8(13,14)15/h6H,1-5H2
InChIKeyOBDNBUPIROTGAL-UHFFFAOYSA-N
MW530.36 g/mol
LogP1.08
Rot. Bonds11

About 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate

2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102707) has the molecular formula C9H11F9O9S3 and a molecular weight of 530.36 g/mol. Its IUPAC name is 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102707
Molecular FormulaC9H11F9O9S3
Molecular Weight530.36 g/mol
Exact Mass529.94
IUPAC Name2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H11F9O9S3/c10-7(11,12)3-28(19,20)25-1-6(27-30(23,24)5-9(16,17)18)2-26-29(21,22)4-8(13,14)15/h6H,1-5H2
InChIKeyOBDNBUPIROTGAL-UHFFFAOYSA-N
XLogP1.08
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102677
2,3,4-Tris(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102678
2,3,4-Tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102679
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102693
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102694
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102695
2,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102696
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102708
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
2,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102710
3,4-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102724
3,4-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102725

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate (CID 21102707) is 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is OBDNBUPIROTGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F9O9S3/c10-7(11,12)3-28(19,20)25-1-6(27-30(23,24)5-9(16,17)18)2-26-29(21,22)4-8(13,14)15/h6H,1-5H2.
What are the key properties of 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate?
2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 530.36 g/mol, XLogP of 1.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).