6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid

C9H7F3O6S — CID 158823032

IUPAC6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
SMILESO=C1COc2cc(O)ccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H6O3.CHF3O3S/c9-5-1-2-6-7(10)4-11-8(6)3-5;2-1(3,4)8(5,6)7/h1-3,9H,4H2;(H,5,6,7)
InChIKeyIWCMKDMZLQPOQS-UHFFFAOYSA-N
MW300.21 g/mol
LogP1.36
Rot. Bonds

About 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid

6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid (PubChem CID 158823032) has the molecular formula C9H7F3O6S and a molecular weight of 300.21 g/mol. Its IUPAC name is 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
PubChem CID158823032
Molecular FormulaC9H7F3O6S
Molecular Weight300.21 g/mol
Exact Mass299.99
IUPAC Name6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid
SMILESO=C1COc2cc(O)ccc21.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H6O3.CHF3O3S/c9-5-1-2-6-7(10)4-11-8(6)3-5;2-1(3,4)8(5,6)7/h1-3,9H,4H2;(H,5,6,7)
InChIKeyIWCMKDMZLQPOQS-UHFFFAOYSA-N
XLogP1.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid?
The IUPAC name of 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid (CID 158823032) is 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid?
The canonical SMILES for 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid is O=C1COc2cc(O)ccc21.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid?
The InChIKey is IWCMKDMZLQPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.CHF3O3S/c9-5-1-2-6-7(10)4-11-8(6)3-5;2-1(3,4)8(5,6)7/h1-3,9H,4H2;(H,5,6,7).
What are the key properties of 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid?
6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid has a molecular weight of 300.21 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-benzofuran-3-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 158823032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).