(2,3,6-trifluorophenyl) trifluoromethanesulfonate

C7H2F6O3S — CID 58006004

IUPAC(2,3,6-trifluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)ccc(F)c1F)C(F)(F)F
InChIInChI=1S/C7H2F6O3S/c8-3-1-2-4(9)6(5(3)10)16-17(14,15)7(11,12)13/h1-2H
InChIKeyHLLDRMMLDUBXNQ-UHFFFAOYSA-N
MW280.14 g/mol
LogP2.33
Rot. Bonds2

About (2,3,6-trifluorophenyl) trifluoromethanesulfonate

(2,3,6-trifluorophenyl) trifluoromethanesulfonate (PubChem CID 58006004) has the molecular formula C7H2F6O3S and a molecular weight of 280.14 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) trifluoromethanesulfonate
PubChem CID58006004
Molecular FormulaC7H2F6O3S
Molecular Weight280.14 g/mol
Exact Mass279.96
IUPAC Name(2,3,6-trifluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)ccc(F)c1F)C(F)(F)F
InChIInChI=1S/C7H2F6O3S/c8-3-1-2-4(9)6(5(3)10)16-17(14,15)7(11,12)13/h1-2H
InChIKeyHLLDRMMLDUBXNQ-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 (2,3,6-trifluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3,6-trifluorophenyl) trifluoromethanesulfonate (CID 58006004) is (2,3,6-trifluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3,6-trifluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3,6-trifluorophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1c(F)ccc(F)c1F)C(F)(F)F.
What is the InChIKey of (2,3,6-trifluorophenyl) trifluoromethanesulfonate?
The InChIKey is HLLDRMMLDUBXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F6O3S/c8-3-1-2-4(9)6(5(3)10)16-17(14,15)7(11,12)13/h1-2H.
What are the key properties of (2,3,6-trifluorophenyl) trifluoromethanesulfonate?
(2,3,6-trifluorophenyl) trifluoromethanesulfonate has a molecular weight of 280.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 58006004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).