[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C8H2Cl2F6O6S2 — CID 142716906

IUPAC[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H2Cl2F6O6S2/c9-3-1-4(10)6(22-24(19,20)8(14,15)16)2-5(3)21-23(17,18)7(11,12)13/h1-2H
InChIKeyUEUVONGKCGKBGM-UHFFFAOYSA-N
MW443.13 g/mol
LogP3.45
Rot. Bonds4

About [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 142716906) has the molecular formula C8H2Cl2F6O6S2 and a molecular weight of 443.13 g/mol. Its IUPAC name is [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID142716906
Molecular FormulaC8H2Cl2F6O6S2
Molecular Weight443.13 g/mol
Exact Mass441.86
IUPAC Name[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H2Cl2F6O6S2/c9-3-1-4(10)6(22-24(19,20)8(14,15)16)2-5(3)21-23(17,18)7(11,12)13/h1-2H
InChIKeyUEUVONGKCGKBGM-UHFFFAOYSA-N
XLogP3.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 142716906) is [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(OS(=O)(=O)C(F)(F)F)c(Cl)cc1Cl)C(F)(F)F.
What is the InChIKey of [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is UEUVONGKCGKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F6O6S2/c9-3-1-4(10)6(22-24(19,20)8(14,15)16)2-5(3)21-23(17,18)7(11,12)13/h1-2H.
What are the key properties of [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 443.13 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 142716906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).