[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate

C14H8F6O6S2 — CID 15578670

IUPAC[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)9-3-1-5-11(7-9)27(21,22)25-26-28(23,24)12-6-2-4-10(8-12)14(18,19)20/h1-8H
InChIKeyKJRYOFOSKLUXRW-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.75
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate

[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate (PubChem CID 15578670) has the molecular formula C14H8F6O6S2 and a molecular weight of 450.33 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate
PubChem CID15578670
Molecular FormulaC14H8F6O6S2
Molecular Weight450.33 g/mol
Exact Mass449.97
IUPAC Name[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(OOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H8F6O6S2/c15-13(16,17)9-3-1-5-11(7-9)27(21,22)25-26-28(23,24)12-6-2-4-10(8-12)14(18,19)20/h1-8H
InChIKeyKJRYOFOSKLUXRW-UHFFFAOYSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate (CID 15578670) is [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate is O=S(=O)(OOS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is KJRYOFOSKLUXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O6S2/c15-13(16,17)9-3-1-5-11(7-9)27(21,22)25-26-28(23,24)12-6-2-4-10(8-12)14(18,19)20/h1-8H.
What are the key properties of [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate?
[3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 450.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]sulfonyloxy 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 15578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).