(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate

C14HF11O4S — CID 130432420

IUPAC(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1c(F)c(F)c(S(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14HF11O4S/c15-2-1-3(16)6(18)11(5(2)17)29-13(26)4-7(19)9(21)12(10(22)8(4)20)30(27,28)14(23,24)25/h1H
InChIKeyRHLHRXPPKAIHDL-UHFFFAOYSA-N
MW474.20 g/mol
LogP4.31
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate

(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate (PubChem CID 130432420) has the molecular formula C14HF11O4S and a molecular weight of 474.20 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate
PubChem CID130432420
Molecular FormulaC14HF11O4S
Molecular Weight474.20 g/mol
Exact Mass473.94
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate
SMILESO=C(Oc1c(F)c(F)cc(F)c1F)c1c(F)c(F)c(S(=O)(=O)C(F)(F)F)c(F)c1F
InChIInChI=1S/C14HF11O4S/c15-2-1-3(16)6(18)11(5(2)17)29-13(26)4-7(19)9(21)12(10(22)8(4)20)30(27,28)14(23,24)25/h1H
InChIKeyRHLHRXPPKAIHDL-UHFFFAOYSA-N
XLogP4.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.20
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate (CID 130432420) is (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate is O=C(Oc1c(F)c(F)cc(F)c1F)c1c(F)c(F)c(S(=O)(=O)C(F)(F)F)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate?
The InChIKey is RHLHRXPPKAIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF11O4S/c15-2-1-3(16)6(18)11(5(2)17)29-13(26)4-7(19)9(21)12(10(22)8(4)20)30(27,28)14(23,24)25/h1H.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate?
(2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate has a molecular weight of 474.20 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 2,3,5,6-tetrafluoro-4-(trifluoromethylsulfonyl)benzoate is sourced from PubChem (CID 130432420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).