[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate

C17H6F12O13S4 — CID 21259743

IUPAC[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H6F12O13S4/c18-14(19,20)43(31,32)39-8-3-1-7(2-4-8)11(30)9-5-6-10(40-44(33,34)15(21,22)23)13(42-46(37,38)17(27,28)29)12(9)41-45(35,36)16(24,25)26/h1-6H
InChIKeyNAEXHPJSNMEXSU-UHFFFAOYSA-N
MW774.47 g/mol
LogP3.83
Rot. Bonds10

About [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate

[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate (PubChem CID 21259743) has the molecular formula C17H6F12O13S4 and a molecular weight of 774.47 g/mol. Its IUPAC name is [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
PubChem CID21259743
Molecular FormulaC17H6F12O13S4
Molecular Weight774.47 g/mol
Exact Mass773.85
IUPAC Name[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H6F12O13S4/c18-14(19,20)43(31,32)39-8-3-1-7(2-4-8)11(30)9-5-6-10(40-44(33,34)15(21,22)23)13(42-46(37,38)17(27,28)29)12(9)41-45(35,36)16(24,25)26/h1-6H
InChIKeyNAEXHPJSNMEXSU-UHFFFAOYSA-N
XLogP3.83
TPSA190.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate (CID 21259743) is [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate is O=C(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NAEXHPJSNMEXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6F12O13S4/c18-14(19,20)43(31,32)39-8-3-1-7(2-4-8)11(30)9-5-6-10(40-44(33,34)15(21,22)23)13(42-46(37,38)17(27,28)29)12(9)41-45(35,36)16(24,25)26/h1-6H.
What are the key properties of [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate?
[4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 774.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3,4-tris(trifluoromethylsulfonyloxy)benzoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 21259743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).