1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid

C11H13F3O5S — CID 157338207

IUPAC1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
SMILESCCCC(=O)c1ccc(O)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12O2.CHF3O3S/c1-2-3-10(12)8-4-6-9(11)7-5-8;2-1(3,4)8(5,6)7/h4-7,11H,2-3H2,1H3;(H,5,6,7)
InChIKeyBGBYDCVLOHJTGF-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.77
Rot. Bonds3

About 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid

1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid (PubChem CID 157338207) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
PubChem CID157338207
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Name1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
SMILESCCCC(=O)c1ccc(O)cc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C10H12O2.CHF3O3S/c1-2-3-10(12)8-4-6-9(11)7-5-8;2-1(3,4)8(5,6)7/h4-7,11H,2-3H2,1H3;(H,5,6,7)
InChIKeyBGBYDCVLOHJTGF-UHFFFAOYSA-N
XLogP2.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid?
The IUPAC name of 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid (CID 157338207) is 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid?
The canonical SMILES for 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid is CCCC(=O)c1ccc(O)cc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid?
The InChIKey is BGBYDCVLOHJTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.CHF3O3S/c1-2-3-10(12)8-4-6-9(11)7-5-8;2-1(3,4)8(5,6)7/h4-7,11H,2-3H2,1H3;(H,5,6,7).
What are the key properties of 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid?
1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid has a molecular weight of 314.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid is sourced from PubChem (CID 157338207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).