[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate

C9H7F3O5S — CID 156612545

IUPAC[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate
SMILESO=C(COS(=O)(=O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C9H7F3O5S/c10-9(11,12)18(15,16)17-5-8(14)6-1-3-7(13)4-2-6/h1-4,13H,5H2
InChIKeyXRYAPQJAUXYKSY-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.44
Rot. Bonds4

About [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate

[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate (PubChem CID 156612545) has the molecular formula C9H7F3O5S and a molecular weight of 284.21 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate
PubChem CID156612545
Molecular FormulaC9H7F3O5S
Molecular Weight284.21 g/mol
Exact Mass284.00
IUPAC Name[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate
SMILESO=C(COS(=O)(=O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C9H7F3O5S/c10-9(11,12)18(15,16)17-5-8(14)6-1-3-7(13)4-2-6/h1-4,13H,5H2
InChIKeyXRYAPQJAUXYKSY-UHFFFAOYSA-N
XLogP1.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)butan-1-one;trifluoromethanesulfonic acid
CID 157338207
4-hydroxy(11C)benzoic acid
CID 11275035
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
4-(4-hydroxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 19884804
4-hydroxybenzoic acid;silver
CID 88784168
4-hydroxybenzoic acid;decahydrate
CID 140502755
4-hydroxybenzoic acid;tetrahydrate
CID 158154319
[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
CID 89275620
phenacyl 4-fluorobenzenesulfonate
CID 86156367
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
sodium;4-hydroxybenzoic acid;hydroxide
CID 161288203

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate (CID 156612545) is [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate is O=C(COS(=O)(=O)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate?
The InChIKey is XRYAPQJAUXYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5S/c10-9(11,12)18(15,16)17-5-8(14)6-1-3-7(13)4-2-6/h1-4,13H,5H2.
What are the key properties of [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate?
[2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate has a molecular weight of 284.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-2-oxoethyl] trifluoromethanesulfonate is sourced from PubChem (CID 156612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).