[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C11H8F6O7S2 — CID 135011142

IUPAC[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F6O7S2/c1-2-3-7-8(23-25(19,20)10(12,13)14)4-6(18)5-9(7)24-26(21,22)11(15,16)17/h2,4-5,18H,1,3H2
InChIKeyQKMOGKRAQCJWAA-UHFFFAOYSA-N
MW430.30 g/mol
LogP2.58
Rot. Bonds6

About [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 135011142) has the molecular formula C11H8F6O7S2 and a molecular weight of 430.30 g/mol. Its IUPAC name is [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID135011142
Molecular FormulaC11H8F6O7S2
Molecular Weight430.30 g/mol
Exact Mass429.96
IUPAC Name[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESC=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H8F6O7S2/c1-2-3-7-8(23-25(19,20)10(12,13)14)4-6(18)5-9(7)24-26(21,22)11(15,16)17/h2,4-5,18H,1,3H2
InChIKeyQKMOGKRAQCJWAA-UHFFFAOYSA-N
XLogP2.58
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 135011142) is [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is C=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is QKMOGKRAQCJWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O7S2/c1-2-3-7-8(23-25(19,20)10(12,13)14)4-6(18)5-9(7)24-26(21,22)11(15,16)17/h2,4-5,18H,1,3H2.
What are the key properties of [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 430.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135011142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).