2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate

C12H14F12O12S4 — CID 21102677

IUPAC2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H14F12O12S4/c13-9(14,15)3-37(25,26)33-1-7(35-39(29,30)5-11(19,20)21)8(36-40(31,32)6-12(22,23)24)2-34-38(27,28)4-10(16,17)18/h7-8H,1-6H2
InChIKeyAGZGCZWFVGHSIN-UHFFFAOYSA-N
MW706.48 g/mol
LogP1.36
Rot. Bonds15

About 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate

2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21102677) has the molecular formula C12H14F12O12S4 and a molecular weight of 706.48 g/mol. Its IUPAC name is 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
PubChem CID21102677
Molecular FormulaC12H14F12O12S4
Molecular Weight706.48 g/mol
Exact Mass705.92
IUPAC Name2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C12H14F12O12S4/c13-9(14,15)3-37(25,26)33-1-7(35-39(29,30)5-11(19,20)21)8(36-40(31,32)6-12(22,23)24)2-34-38(27,28)4-10(16,17)18/h7-8H,1-6H2
InChIKeyAGZGCZWFVGHSIN-UHFFFAOYSA-N
XLogP1.36
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Butanediol di-2,2,2-trifluoroethanesulfonate
CID 164027
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
2,3,4-Tris(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102680
2,3,4-Tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 21102681
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(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102707
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
3,4-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102724

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate (CID 21102677) is 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)F)C(COS(=O)(=O)CC(F)(F)F)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is AGZGCZWFVGHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O12S4/c13-9(14,15)3-37(25,26)33-1-7(35-39(29,30)5-11(19,20)21)8(36-40(31,32)6-12(22,23)24)2-34-38(27,28)4-10(16,17)18/h7-8H,1-6H2.
What are the key properties of 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate?
2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 706.48 g/mol, XLogP of 1.36, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21102677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).